Sophie

Sophie

distrib > Fedora > 14 > x86_64 > by-pkgid > 44affc79d2baad76c23a94300483ac67 > files > 9

libxc-1.1.0-1.fc14.i686.rpm

Add functionals:

GGAs:
  *) Wilson & Levy
       correlation
       PRB 41, 12930
  *) Filatov & Thiel
       correlation
       IJQC 62, 603; Mol Phys 91, 847
  *) From Airy gas arXiv:0906.5032

mGGAs:
  *) BMK (Boese-Martin for kinetics)
  *) 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.