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<div class="section" id="dft-functionals">
<span id="apdx-dftfunctionals"></span><span id="index-0"></span><h1>DFT Functionals<a class="headerlink" href="#dft-functionals" title="Permalink to this headline">¶</a></h1>
<div class="toctree-wrapper compound">
</div>
<div class="section" id="all-available">
<span id="table-dft-all"></span><h2>All Available<a class="headerlink" href="#all-available" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>DFT functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>B2PLYP</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B2PLYP-D3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D3BJ</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B3LYP-CHG</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D3BJ</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3_X</td>
<td>Becke88 GGA Exchange (B3LYP weighting)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B88_X</td>
<td>Becke88 GGA Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>B97-0</td>
<td>B97-0 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.194300</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B97-1</td>
<td>B97-1 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>B97-2</td>
<td>B97-2 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B97-D</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B97-D3</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B97-D3BJ</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>BLYP-D</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BLYP-D3</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D3BJ</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>BP86-D</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BP86-D3</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D3BJ</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>FT97</td>
<td>FT97 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>FT97B_X</td>
<td>Filitov and Theil 1997 Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>FT97_C</td>
<td>FT97 Correlation (Involves Ei functions)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>HCTH</td>
<td>HCTH Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>HCTH120</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>HCTH120-D3</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>HCTH120-D3BJ</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>HCTH147</td>
<td>HCTH147 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>HCTH407</td>
<td>HCTH407 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>HF+D</td>
<td> </td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>1.000000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>LYP_C</td>
<td>LYP Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>M05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>M05-2X</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>M05-2X-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>M05-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>P86_C</td>
<td>P86 Correlation (PZ81 LSDA + P86 GGA)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE-D</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE-D1</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE-D3</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE-D3BJ</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE0</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE0-2</td>
<td>PBE0-2 Double Hydrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.793701</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE0-D</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-D3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE0-D3BJ</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBEA_C</td>
<td>New Implementation of PBEC in wPBEc-sr.</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBESOL_X</td>
<td>PBEsol GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE_C</td>
<td>PBE Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE_X</td>
<td>PBE GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PW91</td>
<td>PW91 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PW91_C</td>
<td>PW91 Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PW91_X</td>
<td>PW91 Parameterized GGA Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PW92A_C</td>
<td>New Implementation of PW92C in wPBEc-sr.</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PW92_C</td>
<td> </td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PZ81_C</td>
<td>PZ81 Correlation</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>RPBE_X</td>
<td>RPBE GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>SOGGA</td>
<td>Second Order GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>SOGGA_X</td>
<td>Second Order GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>SVWN</td>
<td>SVWN3 (RPA) LSDA Functional</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>S_X</td>
<td>Slater LSDA Exchange</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>VWN3RPA_C</td>
<td>VWN3 (RPA) LSDA Correlation</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>VWN3_C</td>
<td>VWN3 LSDA Correlation</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>VWN5RPA_C</td>
<td>VWN5 (RPA) LSDA Correlation</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>VWN5_C</td>
<td>VWN5 LSDA Correlation</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>dlDF</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>dlDF+D</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>dlDF+D09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2009</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wB88_X</td>
<td>B88 Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97</td>
<td>Parameterized LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wB97X</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>0.157706</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97X-D</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion</td>
<td>Y</td>
<td>—</td>
<td>0.200000</td>
<td>0.222036</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wBLYP</td>
<td>BLYP SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE</td>
<td>PBE SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE0</td>
<td>PBE0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE2</td>
<td>Double-Hybrid PBE LRC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE_C</td>
<td>Short-Range PBE Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE_X</td>
<td>PBE Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBEsol</td>
<td>PBEsol SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBEsol0</td>
<td>PBEsol0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBEsol_X</td>
<td>PBEsol Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPW92_C</td>
<td>Short-Range PW92 Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wSVWN</td>
<td>LSDA SR-XC Functional</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wS_X</td>
<td>Slater Short-Range LSDA Exchange</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="gga">
<span id="table-dft-gga"></span><h2>GGA<a class="headerlink" href="#gga" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>GGA functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>B2PLYP</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B2PLYP-D3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D3BJ</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B3LYP-CHG</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D3BJ</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3_X</td>
<td>Becke88 GGA Exchange (B3LYP weighting)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B88_X</td>
<td>Becke88 GGA Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>B97-0</td>
<td>B97-0 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.194300</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B97-1</td>
<td>B97-1 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>B97-2</td>
<td>B97-2 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B97-D</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B97-D3</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B97-D3BJ</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>BLYP-D</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BLYP-D3</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D3BJ</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>BP86-D</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BP86-D3</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D3BJ</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>FT97</td>
<td>FT97 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>FT97B_X</td>
<td>Filitov and Theil 1997 Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>FT97_C</td>
<td>FT97 Correlation (Involves Ei functions)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>HCTH</td>
<td>HCTH Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>HCTH120</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>HCTH120-D3</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>HCTH120-D3BJ</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>HCTH147</td>
<td>HCTH147 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>HCTH407</td>
<td>HCTH407 Pure-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>LYP_C</td>
<td>LYP Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>M05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>M05-2X</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>M05-2X-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>M05-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>P86_C</td>
<td>P86 Correlation (PZ81 LSDA + P86 GGA)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE-D</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE-D1</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE-D3</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE-D3BJ</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE0-2</td>
<td>PBE0-2 Double Hydrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.793701</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE0-D</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE0-D3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-D3BJ</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBEA_C</td>
<td>New Implementation of PBEC in wPBEc-sr.</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBESOL_X</td>
<td>PBEsol GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE_C</td>
<td>PBE Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE_X</td>
<td>PBE GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PW91</td>
<td>PW91 GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PW91_C</td>
<td>PW91 Correlation</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PW91_X</td>
<td>PW91 Parameterized GGA Exchange</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PW92A_C</td>
<td>New Implementation of PW92C in wPBEc-sr.</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>RPBE_X</td>
<td>RPBE GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>SOGGA</td>
<td>Second Order GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>SOGGA_X</td>
<td>Second Order GGA Exchange Hole (Parameter Free)</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>dlDF</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>dlDF+D</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>dlDF+D09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2009</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>wB88_X</td>
<td>B88 Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wB97</td>
<td>Parameterized LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97X</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>0.157706</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wB97X-D</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion</td>
<td>Y</td>
<td>—</td>
<td>0.200000</td>
<td>0.222036</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>wBLYP</td>
<td>BLYP SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE</td>
<td>PBE SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE0</td>
<td>PBE0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE2</td>
<td>Double-Hybrid PBE LRC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE_C</td>
<td>Short-Range PBE Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE_X</td>
<td>PBE Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBEsol</td>
<td>PBEsol SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBEsol0</td>
<td>PBEsol0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBEsol_X</td>
<td>PBEsol Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPW92_C</td>
<td>Short-Range PW92 Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="meta">
<span id="table-dft-meta"></span><h2>Meta<a class="headerlink" href="#meta" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>Meta functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>M05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>M05-2X</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>M05-2X-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>M05-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>dlDF</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>dlDF+D</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>dlDF+D09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2009</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="long-range-corrected">
<span id="table-dft-lrc"></span><h2>Long-Range Corrected<a class="headerlink" href="#long-range-corrected" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>Long-Range-Corrected functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>wB88_X</td>
<td>B88 Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97</td>
<td>Parameterized LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wB97X</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>0.157706</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97X-D</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion</td>
<td>Y</td>
<td>—</td>
<td>0.200000</td>
<td>0.222036</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wBLYP</td>
<td>BLYP SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE</td>
<td>PBE SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE0</td>
<td>PBE0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE2</td>
<td>Double-Hybrid PBE LRC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBE_C</td>
<td>Short-Range PBE Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBE_X</td>
<td>PBE Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBEsol</td>
<td>PBEsol SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBEsol0</td>
<td>PBEsol0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wPBEsol_X</td>
<td>PBEsol Short-Range GGA Exchange (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPW92_C</td>
<td>Short-Range PW92 Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>wSVWN</td>
<td>LSDA SR-XC Functional</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wS_X</td>
<td>Slater Short-Range LSDA Exchange</td>
<td>—</td>
<td>—</td>
<td>0.300000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="hybrid">
<span id="table-dft-hybrid"></span><h2>Hybrid<a class="headerlink" href="#hybrid" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>Hybrid functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>B2PLYP</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B2PLYP-D3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D3BJ</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B3LYP-CHG</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D3BJ</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B97-0</td>
<td>B97-0 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.194300</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B97-1</td>
<td>B97-1 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>B97-2</td>
<td>B97-2 Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.210000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>BLYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BP86-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.200000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>HF+D</td>
<td> </td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>1.000000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>M05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>M05-2X</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>M05-2X-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.560000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>M05-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.280000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>PBE0-2</td>
<td>PBE0-2 Double Hydrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.793701</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>PBE0-D</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE0-D3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-D3BJ</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>dlDF</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-even"><td>dlDF+D</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>dlDF+D09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>Y</td>
<td>Y</td>
<td>—</td>
<td>0.614413</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2009</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wB97X</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional</td>
<td>Y</td>
<td>—</td>
<td>0.400000</td>
<td>0.157706</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wB97X-D</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion</td>
<td>Y</td>
<td>—</td>
<td>0.200000</td>
<td>0.222036</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wPBE0</td>
<td>PBE0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>wPBEsol0</td>
<td>PBEsol0 SR-XC Functional (HJS Model)</td>
<td>Y</td>
<td>—</td>
<td>0.300000</td>
<td>0.250000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="double-hybrid">
<span id="table-dft-dhybrid"></span><h2>Double-Hybrid<a class="headerlink" href="#double-hybrid" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>Double-Hybrid functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="29%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="4%" />
<col width="8%" />
<col width="8%" />
<col width="22%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">GGA?</th>
<th class="head">Meta?</th>
<th class="head">X_LRC?</th>
<th class="head">X_Hybrid?</th>
<th class="head">C_LRC?</th>
<th class="head">C_Hybrid?</th>
<th class="head">C_SCS? SS/OS</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>B2PLYP</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B2PLYP-D3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D3BJ</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.530000</td>
<td>—</td>
<td>0.270000</td>
<td>—</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-2</td>
<td>PBE0-2 Double Hydrid Exchange-Correlation Functional</td>
<td>Y</td>
<td>—</td>
<td>—</td>
<td>0.793701</td>
<td>—</td>
<td>0.500000</td>
<td>—</td>
<td>—</td>
<td>—</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="scs-double-hybrid">
<span id="table-dft-scsdhybrid"></span><h2>SCS Double-Hybrid<a class="headerlink" href="#scs-double-hybrid" title="Permalink to this headline">¶</a></h2>
</div>
<div class="section" id="dispersion-corrected">
<span id="table-dft-disp"></span><h2>Dispersion-Corrected<a class="headerlink" href="#dispersion-corrected" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<caption>Dispersion-Corrected functionals available in PSI4</caption>
<colgroup>
<col width="8%" />
<col width="32%" />
<col width="5%" />
<col width="5%" />
<col width="5%" />
<col width="5%" />
<col width="5%" />
<col width="5%" />
<col width="8%" />
<col width="24%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head">Description</th>
<th class="head">S6</th>
<th class="head">S8</th>
<th class="head">SR6</th>
<th class="head">ALPHA6</th>
<th class="head">A1</th>
<th class="head">A2</th>
<th class="head">Dispersion?</th>
<th class="head">Dispersion Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>B2PLYP-D</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>0.55000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B2PLYP-D3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>0.64000</td>
<td>1.02200</td>
<td>1.42700</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B2PLYP-D3BJ</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
<td>0.64000</td>
<td>0.91470</td>
<td>—</td>
<td>—</td>
<td>0.30650</td>
<td>5.05700</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-CHG</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>—</td>
<td>1.00000</td>
<td>6.00000</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.05000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.05000</td>
<td>—</td>
<td>—</td>
<td>23.00000</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B3LYP-D3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.70300</td>
<td>1.26100</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B3LYP-D3BJ</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.98890</td>
<td>—</td>
<td>—</td>
<td>0.39810</td>
<td>4.42110</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B97-D</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>1.25000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>B97-D3</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>0.90900</td>
<td>0.89200</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>B97-D3BJ</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>2.26090</td>
<td>—</td>
<td>—</td>
<td>0.55450</td>
<td>3.22970</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BLYP-D</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>1.20000</td>
<td>—</td>
<td>-0.02690</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.20000</td>
<td>—</td>
<td>—</td>
<td>23.00000</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BLYP-D3</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.68200</td>
<td>1.09400</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BLYP-D3BJ</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>2.69960</td>
<td>—</td>
<td>—</td>
<td>0.42980</td>
<td>4.23590</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>1.05000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BP86-D1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
<td>1.05000</td>
<td>—</td>
<td>—</td>
<td>23.00000</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>BP86-D3</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.68300</td>
<td>1.13900</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>BP86-D3BJ</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>3.28220</td>
<td>—</td>
<td>—</td>
<td>0.39460</td>
<td>4.85160</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>HCTH120-D3</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.20600</td>
<td>1.22100</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>HCTH120-D3BJ</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.08210</td>
<td>—</td>
<td>—</td>
<td>0.35630</td>
<td>4.33590</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>HF+D</td>
<td> </td>
<td>1.00000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>M05-2X-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>1.00000</td>
<td>—</td>
<td>1.41700</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>M05-D3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
<td>1.00000</td>
<td>0.59500</td>
<td>1.37300</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE-D</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>0.75000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE-D1</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>0.75000</td>
<td>—</td>
<td>—</td>
<td>23.00000</td>
<td>—</td>
<td>—</td>
<td>-D1</td>
<td>Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE-D3</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>0.72200</td>
<td>1.21700</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE-D3BJ</td>
<td>PBE GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>0.78750</td>
<td>—</td>
<td>—</td>
<td>0.42890</td>
<td>4.44070</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-D</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>0.60000</td>
<td>—</td>
<td>—</td>
<td>20.00000</td>
<td>—</td>
<td>—</td>
<td>-D2</td>
<td>Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>PBE0-D3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>0.92800</td>
<td>1.28700</td>
<td>14.00000</td>
<td>—</td>
<td>—</td>
<td>-D3ZERO</td>
<td>Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>PBE0-D3BJ</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
<td>1.00000</td>
<td>1.21770</td>
<td>—</td>
<td>—</td>
<td>0.41450</td>
<td>4.85930</td>
<td>-D3BJ</td>
<td>Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>dlDF+D</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>1.00000</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>—</td>
<td>-DAS2010</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>dlDF+D09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
<td>1.00000</td>
<td>—</td>
<td>—</td>
<td>0.04918</td>
<td>—</td>
<td>—</td>
<td>-DAS2009</td>
<td>Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>wB97X-D</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion</td>
<td>1.00000</td>
<td>—</td>
<td>—</td>
<td>6.00000</td>
<td>—</td>
<td>—</td>
<td>-CHG</td>
<td>Chai and Head-Gordon Dispersion Correction</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</div>
</div>
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<li><a class="reference internal" href="#gga">GGA</a></li>
<li><a class="reference internal" href="#meta">Meta</a></li>
<li><a class="reference internal" href="#long-range-corrected">Long-Range Corrected</a></li>
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<li><a class="reference internal" href="#double-hybrid">Double-Hybrid</a></li>
<li><a class="reference internal" href="#scs-double-hybrid">SCS Double-Hybrid</a></li>
<li><a class="reference internal" href="#dispersion-corrected">Dispersion-Corrected</a></li>
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