Exchange (X) and Correlation (C) functionals available in NWChem 5.0. GGA is the Generalized Gradient Approximation, and Meta refers to Meta-GGAs. The column 2nd refers to second derivatives of the energy with respect to nuclear position.
Functional |
X |
C |
GGA |
Meta |
Hybr. |
2nd |
Ref. |
slater |
|
|
|
|
|
Y |
[1] |
vwn_1 |
|
|
|
|
|
Y |
[2] |
vwn_2 |
|
|
|
|
|
Y |
[2] |
vwn_3 |
|
|
|
|
|
Y |
[2] |
vwn_4 |
|
|
|
|
|
Y |
[2] |
vwn_5 |
|
|
|
|
|
Y |
[2] |
vwn_1_rpa |
|
|
|
|
|
Y |
[2] |
perdew81 |
|
|
|
|
|
Y |
[3] |
pw91lda |
|
|
|
|
|
Y |
[4] |
becke88 |
|
|
|
|
|
Y |
[5] |
xperdew91 |
|
|
|
|
|
Y |
[6] |
xpbe96 |
|
|
|
|
|
Y |
[7] |
gill96 |
|
|
|
|
|
Y |
[8] |
optx |
|
|
|
|
|
N |
[20] |
mpw91 |
|
|
|
|
|
Y |
[23] |
xft97 |
|
|
|
|
|
N |
[24] |
rpbe |
|
|
|
|
|
Y |
[33] |
revpbe |
|
|
|
|
|
Y |
[34] |
xpw6b95 |
|
|
|
|
|
N |
[36] |
xpwb6k |
|
|
|
|
|
N |
[36] |
perdew86 |
|
|
|
|
|
Y |
[9] |
lyp |
|
|
|
|
|
Y |
[10] |
perdew91 |
|
|
|
|
|
Y |
[6] |
cpbe96 |
|
|
|
|
|
Y |
[7] |
cft97 |
|
|
|
|
|
N |
[24] |
op |
|
|
|
|
|
N |
[31] |
hcth |
|
|
|
|
|
N |
[11] |
hcth120 |
|
|
|
|
|
N |
[12] |
hcth147 |
|
|
|
|
|
N |
[12] |
hcth407 |
|
|
|
|
|
N |
[19] |
becke97gga1 |
|
|
|
|
|
N |
[18] |
hcthp14 |
|
|
|
|
|
N |
[21] |
ft97 |
|
|
|
|
|
N |
[24] |
htch407p |
|
|
|
|
|
N |
[27] |
bop |
|
|
|
|
|
N |
[31] |
pbeop |
|
|
|
|
|
N |
[32] |
xpkzb99 |
|
|
|
 |
|
N |
[26] |
cpkzb99 |
|
|
|
 |
|
N |
[26] |
xtpss03 |
|
|
|
 |
|
N |
[28] |
ctpss03 |
|
|
|
 |
|
N |
[28] |
bc95 |
|
|
|
 |
|
N |
[33] |
cpw6b95 |
|
|
|
 |
|
N |
[36] |
cpwb6k |
|
|
|
 |
|
N |
[36] |
xm05 |
|
|
|
 |
|
N |
[37] |
cm05 |
|
|
|
 |
|
N |
[37] |
xm05-2x |
|
|
|
 |
|
N |
[38] |
cm05-2x |
|
|
|
 |
|
N |
[38] |
xctpssh |
|
|
|
 |
 |
N |
[28] |
bb1k |
|
|
|
 |
 |
N |
[34] |
mpw1b95 |
|
|
|
 |
 |
N |
[35] |
mpwb1k |
|
|
|
 |
 |
N |
[35] |
pw6b95 |
|
|
|
 |
 |
N |
[36] |
pwb6k |
|
|
|
 |
 |
N |
[36] |
m05 |
|
|
|
 |
 |
N |
[37] |
m05-2x |
|
|
|
 |
 |
N |
[38] |
beckehandh |
|
|
|
|
|
Y |
[13] |
b3lyp |
|
|
|
|
|
Y |
[14] |
acm |
|
|
|
|
|
Y |
[14] |
becke97 |
|
|
|
|
|
N |
[15] |
becke97-1 |
|
|
|
|
|
N |
[15] |
becke97-2 |
|
|
|
|
|
N |
[22] |
becke97-3 |
|
|
|
|
|
N |
[30] |
becke98 |
|
|
|
|
|
N |
[16] |
pbe0 |
|
|
|
|
|
Y |
[17] |
mpw1k |
|
|
|
|
|
Y |
[25] |
- J.C. Slater and K. H. Johnson, Phys. Rev. B 5, 844 (1972)
- S.J. Vosko, L. Wilk and M. Nusair,
Can. J. Phys. 58, 1200 (1980)
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048
(1981).
- J.P. Perdew and Y. Wang, Phys. Rev. B 45,
13244 (1992)
- A.D. Becke, Phys. Rev. A 88, 3098 (1988)
- J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson,
M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46, 6671
(1992)
- J.P. Perdew, K. Burke and M. Ernzerhof,
Phys. Rev. Lett. 77, 3865 (1996); 78 , 1396 (1997)
- P.W.Gill , Mol. Phys. 89, 433 (1996)
- J. P. Perdew, Phys. Rev. B 33, 8822 (1986)
- C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785
(1988)
- F.A.Hamprecht, A.J.Cohen, D.J.Tozer and N.C
Handy,
J. Chem. Phys. 109, 6264 (1998)
- A.D.Boese, N.L.Doltsinis, N.C.Handy and
M.Sprik. J. Chem. Phys. 112, 1670 (2000)
- A.D. Becke, J. Chem. Phys. 98, 1372 (1992)
- A.D. Becke, J. Chem. Phys. 98, 5648 (1993)
- A.D.Becke, J. Chem. Phys. 107, 8554 (1997)
- H.L.Schmider and A.D. Becke, J. Chem. Phys. 108,
9624 (1998)
- C.Adamo and V.Barone, J. Chem. Phys. 110, 6158 (1998)
- A.J.Cohen and N.C. Handy, Chem. Phys. Lett. 316, 160 (2000)
- A.D.Boese, N.C.Handy, J. Chem. Phys. 114, 5497
(2001)
- N.C.Handy, A.J. Cohen, Mol. Phys. 99, 403 (2001)
- G. Menconi, P.J. Wilson, D.J. Tozer,
J. Chem. Phys 114, 3958 (2001)
- P.J. Wilson, T.J. Bradley, D.J. Tozer, J. Chem. Phys 115,
9233 (2001)
- C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998); Y. Zhao and D.G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)
- M.Filatov and W.Thiel, Mol.Phys. 91, 847 (1997).
M.Filatov and W.Thiel, Int.J.Quantum Chem. 62, 603 (1997)
- B.J. Lynch, P.L. Fast, M. Harris and D.G. Truhlar, J. Phys. Chem. A
104, 4811(2000)
- J.P. Perdew, S. Kurth, A. Zupan and P. Blaha,
Phys. Rev. Lett. 82, 2544 (1999)
- A. D. Boese, A. Chandra, J. M. L. Martin and D. Marx,
J. Chem. Phys. 119, 5965 (2003)
- J. Tao,J.Perdew, V. Staroverov and G. Scuseria,
Phys. Rev. Let. 91, 146401-1 (2003)
- V. Staroverov, G. Scuseria,
J. Tao and J.Perdew, J. Chem.Phys. 119, 12129 (2003)
- T.W. Keal, D.J. Tozer, J. Chem. Phys 123,
121103 (2005)
- T. Tsuneda, T. Suzumura and K. Hirao,
J. Chem Phys. 110, 10664 (1999)
- T. Tsuneda, T. Suzumura and K. Hirao,
J. Chem Phys. 111, 5656 (1999)
- B. Hammer, L. B. Hansen and J. Nørskov , Phys. Rev. B 58, 7413 (1999)
- Y. Zhang and W. Yang, Phys. Rev. Letters 80, 890 (1998)
- A. D. Becke, J. Chem. Phys. 104, 1040 (1996)
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004)
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)
- Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)
- Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)
- Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)
Dunyou Wang
2006-10-24