<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<html><head><meta name="robots" content="noindex">
<meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
<title>sc::GaussianBasisSet class Reference</title>
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body bgcolor="#ffffff">
<!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:56 2002 -->
<center>
<a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center>
<hr><h1>sc::GaussianBasisSet Class Reference</h1>The <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> class is used describe a basis set composed of atomic gaussian orbitals.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="gaussbas_h-source.html">gaussbas.h</a>></code>
<p>
Inheritance diagram for sc::GaussianBasisSet<p><center><img src="class_sc__GaussianBasisSet_inherit_graph.gif" border="0" usemap="#sc::GaussianBasisSet_inherit_map" alt="Inheritance graph"></center>
<map name="sc::GaussianBasisSet_inherit_map">
<area href="class_sc__SavableState.html" shape="rect" coords="26,214,127,233">
<area href="class_sc__DescribedClass.html" shape="rect" coords="19,147,134,166">
<area href="class_sc__RefCount.html" shape="rect" coords="35,81,118,99">
<area href="class_sc__Identity.html" shape="rect" coords="41,14,113,33">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::GaussianBasisSet:<p><center><img src="class_sc__GaussianBasisSet_coll_graph.gif" border="0" usemap="#sc::GaussianBasisSet_coll_map" alt="Collaboration graph"></center>
<map name="sc::GaussianBasisSet_coll_map">
<area href="class_sc__SavableState.html" shape="rect" coords="21,222,122,240">
<area href="class_sc__GaussianShell.html" shape="rect" coords="73,307,179,326">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,152,129,171">
<area href="class_sc__RefCount.html" shape="rect" coords="30,83,113,102">
<area href="class_sc__Identity.html" shape="rect" coords="35,14,107,32">
<area href="class_sc__Ref.html" shape="rect" coords="258,307,399,326">
<area href="class_sc__RefBase.html" shape="rect" coords="409,152,486,171">
<area href="class_sc__Ref.html" shape="rect" coords="386,264,509,283">
<area href="class_sc__Ref.html" shape="rect" coords="495,222,642,240">
<area href="class_sc__RefSCDimension.html" shape="rect" coords="541,307,666,326">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__GaussianBasisSet-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a0">GaussianBasisSet</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.</em> <a href="#a0">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::GaussianBasisSet::GaussianBasisSet"></a>
</td><td valign=bottom><b>GaussianBasisSet</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::GaussianBasisSet::~GaussianBasisSet"></a>
virtual </td><td valign=bottom><b>~GaussianBasisSet</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a3">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a3">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::GaussianBasisSet::name"></a>
const char* </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a4">name</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the name of the basis set.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::GaussianBasisSet::molecule"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Molecule.html">Molecule</a>> </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a5">molecule</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__Molecule.html">Molecule</a> object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::GaussianBasisSet::matrixkit"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>> </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a6">matrixkit</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> that is to be used for AO bases.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::GaussianBasisSet::so_matrixkit"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>> </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a7">so_matrixkit</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> that is to be used for SO bases.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::GaussianBasisSet::basisdim"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a8">basisdim</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the <a class="el" href="class_sc__SCDimension.html">SCDimension</a> object for the dimension.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::GaussianBasisSet::ncenter"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a9">ncenter</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of centers.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::GaussianBasisSet::nshell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a10">nshell</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of shells.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::GaussianBasisSet::nshell_on_center"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a11">nshell_on_center</a> (int icenter) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of shells on the given center.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::GaussianBasisSet::shell_on_center"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a12">shell_on_center</a> (int icenter, int shell) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return an overall shell number, given a center and the shell number on that center.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::GaussianBasisSet::shell_to_center"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a13">shell_to_center</a> (int ishell) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the center on which the given shell is located.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::GaussianBasisSet::nbasis"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a14">nbasis</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of basis functions.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::GaussianBasisSet::nbasis_on_center"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a15">nbasis_on_center</a> (int icenter) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of basis functions on the given center.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::GaussianBasisSet::nprimitive"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a16">nprimitive</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of primitive Gaussians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::GaussianBasisSet::max_nfunction_in_shell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a17">max_nfunction_in_shell</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the maximum number of functions that any shell has.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a18">max_ncartesian_in_shell</a> (int aminc=0) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the maximum number of Cartesian functions that any shell has.</em> <a href="#a18">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::GaussianBasisSet::max_angular_momentum"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a19">max_angular_momentum</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the highest angular momentum in any shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::GaussianBasisSet::max_ncontraction"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a20">max_ncontraction</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the maximum number of Gaussians in a contraction in any shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::GaussianBasisSet::max_am_for_contraction"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a21">max_am_for_contraction</a> (int con) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the maximum angular momentum found in the given contraction number for any shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::GaussianBasisSet::max_cartesian"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a22">max_cartesian</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the maximum number of Cartesian functions in any shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a23" doxytag="sc::GaussianBasisSet::shell_to_function"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a23">shell_to_function</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of the first function in the given shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a24" doxytag="sc::GaussianBasisSet::function_to_shell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a24">function_to_shell</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the shell to which the given function belongs.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a25" doxytag="sc::GaussianBasisSet::operator()"></a>
const <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a25">operator()</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a26" doxytag="sc::GaussianBasisSet::operator()"></a>
<a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a26">operator()</a> (int i)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a27" doxytag="sc::GaussianBasisSet::operator[]"></a>
const <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a27">operator[]</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a28" doxytag="sc::GaussianBasisSet::operator[]"></a>
<a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a28">operator[]</a> (int i)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a29" doxytag="sc::GaussianBasisSet::shell"></a>
const <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a29">shell</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a30" doxytag="sc::GaussianBasisSet::shell"></a>
<a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a30">shell</a> (int i)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a31" doxytag="sc::GaussianBasisSet::operator()"></a>
const <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a31">operator()</a> (int icenter, int ishell) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number ishell on center icenter.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a32" doxytag="sc::GaussianBasisSet::operator()"></a>
<a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a32">operator()</a> (int icenter, int ishell)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number ishell on center icenter.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a33" doxytag="sc::GaussianBasisSet::shell"></a>
const <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a33">shell</a> (int i, int j) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number j on center i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a34" doxytag="sc::GaussianBasisSet::shell"></a>
<a class="el" href="class_sc__GaussianShell.html">GaussianShell</a>& </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a34">shell</a> (int i, int j)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a reference to <a class="el" href="class_sc__GaussianShell.html">GaussianShell</a> number j on center i.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a35">r</a> (int icenter, int xyz) const</td></tr>
<tr><td> </td><td><font size=-1><em>The location of center icenter.</em> <a href="#a35">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a36">values</a> (const SCVector3 &r, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *basis_values) const</td></tr>
<tr><td> </td><td><font size=-1><em><a class="el" href="class_sc__Compute.html">Compute</a> the values for this basis set at position r.</em> <a href="#a36">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a37">grad_values</a> (const SCVector3 &r, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *g_values, double *basis_values=0) const</td></tr>
<tr><td> </td><td><font size=-1><em>Like values(...), but computes gradients of the basis function values, too.</em> <a href="#a37">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a38">hessian_values</a> (const SCVector3 &r, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *h_values, double *g_values=0, double *basis_values=0) const</td></tr>
<tr><td> </td><td><font size=-1><em>Like values(...), but computes first and second derivatives of the basis function values, too.</em> <a href="#a38">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a39">shell_values</a> (const SCVector3 &r, int sh, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *basis_values) const</td></tr>
<tr><td> </td><td><font size=-1><em><a class="el" href="class_sc__Compute.html">Compute</a> the values for the given shell functions at position r.</em> <a href="#a39">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a40">grad_shell_values</a> (const SCVector3 &r, int sh, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *g_values, double *basis_values=0) const</td></tr>
<tr><td> </td><td><font size=-1><em>Like values(...), but computes gradients of the shell function values, too.</em> <a href="#a40">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a41">hessian_shell_values</a> (const SCVector3 &r, int sh, <a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *, double *h_values, double *g_values=0, double *basis_values=0) const</td></tr>
<tr><td> </td><td><font size=-1><em>Like values(...), but computes first and second derivatives of the shell function values, too.</em> <a href="#a41">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a42" doxytag="sc::GaussianBasisSet::equiv"></a>
int </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a42">equiv</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< GaussianBasisSet > &b)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns true if this and the argument are equivalent.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a43" doxytag="sc::GaussianBasisSet::print_brief"></a>
void </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a43">print_brief</a> (std::ostream &=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print a brief description of the basis set.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a44" doxytag="sc::GaussianBasisSet::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__GaussianBasisSet.html#a44">print</a> (std::ostream &=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print a detailed description of the basis set.</em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::GaussianBasisSet::GaussianBasisSet"></a>
</td><td valign=bottom><b>GaussianBasisSet</b> (const GaussianBasisSet &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::GaussianBasisSet::set_matrixkit"></a>
virtual void </td><td valign=bottom><b>set_matrixkit</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> > &)</td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> class is used describe a basis set composed of atomic gaussian orbitals.
<p>
Following is a table with available basis sets listing the supported elements for each basis and the number of basis functions for H, <img align="top" src="form-50.gif">
, first row, <img align="top" src="form-51.gif">
, and second row, <img align="top" src="form-52.gif">
, atoms. Basis sets with non-alpha-numerical characters in their name must be given in quotes.
<p>
<table border=1 cellspacing=3 cellpadding=3><tr><td>Basis Set</td><td>Elements</td><td><img align="top" src="form-50.gif">
</td><td><img align="top" src="form-51.gif">
</td><td><img align="top" src="form-52.gif">
</td></tr>
<tr><td><code>STO-2G</code></td><td>H-Ca</td><td>1</td><td>5</td><td>9 </td></tr>
<tr><td><code>STO-3G</code></td><td>H-Kr</td><td>1</td><td>5</td><td>9 </td></tr>
<tr><td><code>STO-3G*</code></td><td>H-Ar</td><td>1</td><td>5</td><td>14 </td></tr>
<tr><td><code>STO-6G</code></td><td>H-Be, C-Kr</td><td>1</td><td>5</td><td>9 </td></tr>
<tr><td><code>MINI (Huzinaga)</code></td><td>H-Ca</td><td>1</td><td>5</td><td>9 </td></tr>
<tr><td><code>MINI (Scaled)</code></td><td>H-Ca</td><td>1</td><td>5</td><td>9 </td></tr>
<tr><td><code>MIDI (Huzinaga)</code></td><td>H-Na</td><td>2</td><td>9</td><td> </td></tr>
<tr><td><code>DZ (Dunning)</code></td><td>H, Li, B-Ne, Al-Cl</td><td>2</td><td>10</td><td>18 </td></tr>
<tr><td><code>DZP (Dunning)</code></td><td>H, Li, B-Ne, Al-Cl</td><td>5</td><td>16</td><td>24 </td></tr>
<tr><td><code>DZP + Diffuse (Dunning)</code></td><td>H, B-Ne</td><td>6</td><td>19</td><td> </td></tr>
<tr><td><code>3-21G</code></td><td>H-Kr</td><td>2</td><td>9</td><td>13 </td></tr>
<tr><td><code>3-21G*</code></td><td>H-Ar</td><td>2</td><td>9</td><td>19 </td></tr>
<tr><td><code>3-21++G</code></td><td>H-Ar</td><td>3</td><td>13</td><td>17 </td></tr>
<tr><td><code>3-21++G*</code></td><td>H-Ar</td><td>3</td><td>13</td><td>23 </td></tr>
<tr><td><code>4-31G</code></td><td>H-Ne, P-Cl</td><td>2</td><td>9</td><td>13 </td></tr>
<tr><td><code>4-31G*</code></td><td>H-Ne, P-Cl</td><td>2</td><td>15</td><td>19 </td></tr>
<tr><td><code>4-31G**</code></td><td>H-Ne, P-Cl</td><td>5</td><td>15</td><td>19 </td></tr>
<tr><td><code>6-31G</code></td><td>H-Ar</td><td>2</td><td>9</td><td>13 </td></tr>
<tr><td><code>6-31G*</code></td><td>H-Ar</td><td>2</td><td>15</td><td>19 </td></tr>
<tr><td><code>6-31G**</code></td><td>H-Ar</td><td>5</td><td>15</td><td>19 </td></tr>
<tr><td><code>6-31+G*</code></td><td>H-Ar</td><td>2</td><td>19</td><td>23 </td></tr>
<tr><td><code>6-31++G</code></td><td>H-Ar</td><td>3</td><td>13</td><td>17 </td></tr>
<tr><td><code>6-31++G*</code></td><td>H-Ar</td><td>3</td><td>19</td><td>23 </td></tr>
<tr><td><code>6-31++G**</code></td><td>H-Ar</td><td>6</td><td>19</td><td>23 </td></tr>
<tr><td><code>6-311G</code></td><td>H-Ar, Ga-Kr</td><td>3</td><td>13</td><td>21 </td></tr>
<tr><td><code>6-311G*</code></td><td>H-Ar, Ga-Kr</td><td>3</td><td>18</td><td>26 </td></tr>
<tr><td><code>6-311G**</code></td><td>H-Ar, Ga-Kr</td><td>6</td><td>18</td><td>26 </td></tr>
<tr><td><code>6-311G(2df,2pd)</code></td><td>H-Ne</td><td>14</td><td>30</td><td> </td></tr>
<tr><td><code>6-311++G**</code></td><td>H-Ne</td><td>7</td><td>23</td><td> </td></tr>
<tr><td><code>6-311++G(2d,2p)</code></td><td>H-Ne</td><td>10</td><td>29</td><td> </td></tr>
<tr><td><code>6-311++G(3df,3pd)</code></td><td>H-Ar</td><td>19</td><td>42</td><td>50 </td></tr>
<tr><td><code>cc-pVDZ</code></td><td>H, He, B-Ne, Al-Ar, Ga-Kr</td><td>5</td><td>14</td><td>18 </td></tr>
<tr><td><code>cc-pVTZ</code></td><td>H, He, B-Ne, Al-Ar, Ga-Se</td><td>14</td><td>30</td><td>34 </td></tr>
<tr><td><code>cc-pVQZ</code></td><td>H, He, B-Ne, Al-Ar</td><td>30</td><td>55</td><td>59 </td></tr>
<tr><td><code>cc-pV5Z</code></td><td>H-Ne, Al-Ar</td><td>55</td><td>91</td><td>95 </td></tr>
<tr><td><code>aug-cc-pVDZ</code></td><td>H, He, B-Ne, Al-Ar</td><td>9</td><td>23</td><td>27 </td></tr>
<tr><td><code>aug-cc-pVTZ</code></td><td>H, He, B-Ne, Al-Ar</td><td>23</td><td>46</td><td>50 </td></tr>
<tr><td><code>aug-cc-pVQZ</code></td><td>H, He, B-Ne, Al-Ar</td><td>46</td><td>80</td><td>84 </td></tr>
<tr><td><code>aug-cc-pV5Z</code></td><td>H, He, B-Ne, Al-Ar</td><td>80</td><td>127</td><td>131 </td></tr>
<tr><td><code>cc-pCVDZ</code></td><td>B-Ne</td><td></td><td>18</td><td> </td></tr>
<tr><td><code>cc-pCVTZ</code></td><td>B-Ne</td><td></td><td>43</td><td> </td></tr>
<tr><td><code>cc-pCVQZ</code></td><td>B-Ne</td><td></td><td>84</td><td> </td></tr>
<tr><td><code>cc-pCV5Z</code></td><td>B-Ne</td><td></td><td>145</td><td> </td></tr>
<tr><td><code>aug-cc-pCVDZ</code></td><td>B-F</td><td></td><td>27</td><td> </td></tr>
<tr><td><code>aug-cc-pCVTZ</code></td><td>B-Ne</td><td></td><td>59</td><td> </td></tr>
<tr><td><code>aug-cc-pCVQZ</code></td><td>B-Ne</td><td></td><td>109</td><td> </td></tr>
<tr><td><code>aug-cc-pCV5Z</code></td><td>B-F</td><td></td><td>181</td><td> </td></tr>
<tr><td><code>NASA Ames ANO</code></td><td>H, B-Ne, Al, P, Ti, Fe, Ni</td><td>30</td><td>55</td><td>59 </td></table>
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a0" doxytag="sc::GaussianBasisSet::GaussianBasisSet"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
sc::GaussianBasisSet::GaussianBasisSet (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > & )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>molecule</code><dd> The gives a <a class="el" href="class_sc__Molecule.html">Molecule</a> object. The is no default.
<p>
<dt><code>puream</code><dd> If this boolean parameter is true then 5D, 7F, etc. will be used. Otherwise all cartesian functions will be used. The default depends on the particular basis set.
<p>
<dt><code>name</code><dd> This is a string giving the name of the basis set. The above table of basis sets gives some of the recognized basis set names. It may be necessary to put the name in double quotes. There is no default.
<p>
<dt><code>basis</code><dd> This is a vector of basis set names that can give a different basis set to each atom in the molecule. If the element vector is given, then it gives different basis sets to different elements. The default is to give every atom the basis set specified in name.
<p>
<dt><code>element</code><dd> This is a vector of elements. If it is given then it must have the same number of entries as the basis vector.
<p>
<dt><code>basisdir</code><dd> A string giving a directory where basis set data files are to be sought. See the text below for a complete description of what directors are consulted.
<p>
<dt><code>basisfiles</code><dd> Each keyword in this vector of files is appended to the directory specified with basisdir and basis set data is read from them.
<p>
<dt><code>matrixkit</code><dd> Specifies a <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> object. It is usually not necessary to give this keyword, as the default action should get the correct <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>.
<p>
</dl>
<p>
Several files in various directories are checked for basis set data. First, basis sets can be given by the user in the basis section at the top level of the main input file. Next, if a path is given with the basisdir keyword, then all of the files given with the basisfiles keyword are read in after appending their names to the value of basisdir. Basis sets can be given in these files in the basis section at the top level as well. If the named basis set still cannot be found, then <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> will try convert the basis set name to a file name and check first in the directory given by basisdir. Next it checks for the environment variable SCLIBDIR. If it is set it will look for the basis file in $SCLIBDIR/basis. Otherwise it will look in the source code distribution in the directory SC/lib/basis. If the executable has changed machines or the source code has be moved, then it may be necessary to copy the library files to your machine and set the SCLIBDIR environmental variable.
<p>
The basis set itself is also given in the <a class="el" href="class_sc__ParsedKeyVal.html">ParsedKeyVal</a> format. It is a vector of shells with the keyword :basis: followed by the lowercase atomic name followed by : followed by the basis set name (which may need to be placed inside double quotes). Each shell reads the following keywords:
<p>
<dl compact>
<p>
<dt><code>type</code><dd> This is a vector that describes each component of this shell. For each element the following two keywords are read:
<p>
<dl compact>
<p>
<dt><code>am</code><dd> The angular momentum of the component. This can be given as the letter designation, s, p, d, etc. There is no default.
<p>
<dt><code>puream</code><dd> If this boolean parameter is true then 5D, 7F, etc. shells are used. The default is false. This parameter can be overridden in the <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> specification.
<p>
</dl>
<p>
<dt><code>exp</code><dd> This is a vector giving the exponents of the primitive Gaussian functions.
<p>
<dt><code>coef</code><dd> This is a matrix giving the coeffients of the primitive Gaussian functions. The first index gives the component number of the shell and the second gives the primitive number.
<p>
</dl>
<p>
An example might be easier to understand. This is a basis set specificition for STO-2G carbon:
<p>
<pre>
basis: (
carbon: "STO-2G": [
(type: [(am = s)]
{ exp coef:0 } = {
27.38503303 0.43012850
4.87452205 0.67891353
})
(type: [(am = p) (am = s)]
{ exp coef:1 coef:0 } = {
1.13674819 0.04947177 0.51154071
0.28830936 0.96378241 0.61281990
})
]
)
</pre> </td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a40" doxytag="sc::GaussianBasisSet::grad_shell_values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::grad_shell_values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>sh</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>g_values</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> = 0 ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Like values(...), but computes gradients of the shell function values, too.
<p>
See the other grad_values(...) members for more information. </td>
</tr>
</table>
<a name="a37" doxytag="sc::GaussianBasisSet::grad_values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::grad_values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>g_values</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> = 0 ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Like values(...), but computes gradients of the basis function values, too.
<p>
The g_values argument must be vector of length 3*nbasis. The data will be written in the order bf1_x, bf1_y, bf1_z, ... </td>
</tr>
</table>
<a name="a41" doxytag="sc::GaussianBasisSet::hessian_shell_values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::hessian_shell_values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>sh</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>h_values</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>g_values</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> = 0 ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Like values(...), but computes first and second derivatives of the shell function values, too.
<p>
See the other hessian_values(...) members for more information. </td>
</tr>
</table>
<a name="a38" doxytag="sc::GaussianBasisSet::hessian_values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::hessian_values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>h_values</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>g_values</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> = 0 ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Like values(...), but computes first and second derivatives of the basis function values, too.
<p>
h_values must be vector of length 6*nbasis. The data will be written in the order bf1_xx, bf1_yx, bf1_yy, bf1_zx, bf1_zy, bf1_zz, ... </td>
</tr>
</table>
<a name="a18" doxytag="sc::GaussianBasisSet::max_ncartesian_in_shell"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::max_ncartesian_in_shell (
</b></td>
<td valign="bottom"><b>
int <em>aminc</em> = 0 ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return the maximum number of Cartesian functions that any shell has.
<p>
The optional argument is an angular momentum increment. </td>
</tr>
</table>
<a name="a35" doxytag="sc::GaussianBasisSet::r"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
double sc::GaussianBasisSet::r (
</b></td>
<td valign="bottom"><b>
int <em>icenter</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>xyz</em> ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
The location of center icenter.
<p>
The xyz argument is 0 for x, 1 for y, and 2 for z. </td>
</tr>
</table>
<a name="a3" doxytag="sc::GaussianBasisSet::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
void sc::GaussianBasisSet::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.
<p>
This must be implemented by the derived class if the class has data.
<p>
Reimplemented from <a class="el" href="class_sc__SavableState.html#a5">sc::SavableState</a>. </td>
</tr>
</table>
<a name="a39" doxytag="sc::GaussianBasisSet::shell_values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::shell_values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>sh</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
<a class="el" href="class_sc__Compute.html">Compute</a> the values for the given shell functions at position r.
<p>
See the other values(...) members for more information. </td>
</tr>
</table>
<a name="a36" doxytag="sc::GaussianBasisSet::values"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
int sc::GaussianBasisSet::values (
</b></td>
<td valign="bottom"><b>
const SCVector3 & <em>r</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__GaussianBasisSet__ValueData.html">ValueData</a> *,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>basis_values</em> ) const
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
<a class="el" href="class_sc__Compute.html">Compute</a> the values for this basis set at position r.
<p>
The basis_values argument must be vector of length nbasis. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="gaussbas_h-source.html">gaussbas.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:16:56 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
1.2.5.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
9.1
>
ppc
>
media
>
contrib
>
by-pkgid
>
263386785cefb9ae5d63b926d214d809
>
files
>
214
