Sophie

Sophie

distrib > Fedora > 16 > i386 > by-pkgid > 0ab732b5310f166226e3abca38d2eba5 > files > 9

libxc-1.2.0-1.fc16.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))
  *) Short range c http://www.molpro.net/info/current/doc/manual/node752.html
  *) Short range x http://www.molpro.net/info/current/doc/manual/node753.html

GGAs:
  *) Filatov & Thiel
       correlation
       IJQC 62, 603; Mol Phys 91, 847
  *) From Airy gas arXiv:0906.5032

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
  *) becke 95 (60)
  *) rTPSS arXiv:0906.5029

hybrids:
  *) 409: B97-1 revised ?
  *) 413: B88+B95?

hybrid meta:
  *) pw6b95 (38, 51, 60)
  *) mpwb1k (51, 60, 66)
  *) mpw1b95 (51, 60, 66)
  *) pbe1kcis (37, 67-69)
  *) b1b95 (54, 60)
  *) tpsslyp1w (1w class of functionals)

60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
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.