Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > d280062eed7b6e57e3a7c6ccc47e27f7 > files > 9

libxc-2.0.2-1.fc18.i686.rpm

Add functionals:

LDA:
  *) McWeeny c (cited in JCP 69, 1177)
     R. McWeeny, in The New World of Quantum Chemistry, edited by B. Pullman and R. Parr (Reidel, Boston, 1976), p. 3.
  *) Handler x (JCP 61, 4824) 
  *) Rae self-energy correction to x (CPL 18, 574 (1973))

GGAs:

mGGAs:
  *) Colle and Salvetti http://www.molpro.net/info/current/doc/manual/node750.html
  *) MK00 http://www.molpro.net/info/current/doc/manual/node760.html
  *) MK00B http://www.molpro.net/info/current/doc/manual/node761.html
  *) Cancio & Chou Phys. Rev. B 74, 081202(R) (2006)
  *) tau-HTCH

hybrids:
  *) 409: B97-1 revised ?
  *) 413: B88+B95?
  *) http://arxiv.org/abs/1205.4999 (versions of HSE)
  *) http://link.aip.org/link/doi/10.1063/1.3524336 (HSE_sol)
  *) doi:10.1021/ct800530u (LR-omegaPBE08)
  *) http://arxiv.org/abs/1211.0387

hybrid meta:
  *) pw6b95, pwb6k: JPCA 2005, 109, 5656 (the x part is simply pw91 gga with different constants)
  *) mpwb1k (51, 60, 66)
  *) mpw1b95 (51, 60, 66)
  *) pbe1kcis (37, 67-69)
  *) b1b95 (54, 60)
  *) tpsslyp1w (1w class of functionals)

check also "local" hybrids?
V. V. Karasiev, J. Mol. Struct. (THEOCHEM), 493, 21 (1999).
V. V. Karasiev and E. V. Lude˜na, Phys. Rev. A 65, 062510 (2002).
V. V. Karasiev and E. V. Lude˜na, Phys. Rev. A 65, 032515 (2002).

51: Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
38: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A, in press.
60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
37: Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput., in press.
67: Rey, J.; Savin, A. Int. J. Quantum Chem. 1998, 69, 581.
68: Kreiger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. In Electronic
  Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds;
  Plenum: New York, 1999; p 463.
69: Toulouse, J.; Savin, A.; Adamo, C. J. Chem. Phys. 2002, 117, 1441.
54: Becke, A. D. Phys. ReV. A 1988, 38, 3098.