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DFT Functionals Available in NWChem

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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 star Y [1]
vwn_1 star Y [2]
vwn_2 star Y [2]
vwn_3 star Y [2]
vwn_4 star Y [2]
vwn_5 star Y [2]
vwn_1_rpa star Y [2]
perdew81 star Y [3]
pw91lda star Y [4]
becke88 star star Y [5]
xperdew91 star star Y [6]
xpbe96 star star Y [7]
gill96 star star Y [8]
optx star star N [20]
mpw91 star star Y [23]
xft97 star star N [24]
rpbe star star Y [33]
revpbe star star Y [34]
xpw6b95 star star N [36]
xpwb6k star star N [36]
perdew86 star star Y [9]
lyp star star Y [10]
perdew91 star star Y [6]
cpbe96 star star Y [7]
cft97 N [24]
op star star N [31]
hcth star star star N [11]
hcth120 star star star N [12]
hcth147 star star star N [12]
hcth407 star star star N [19]
becke97gga1 star star star N [18]
hcthp14 star star star N [21]
ft97 star star star N [24]
htch407p star star star N [27]
bop star star star N [31]
pbeop star star star N [32]
xpkzb99 star star N [26]
cpkzb99 star N [26]
xtpss03 star star N [28]
ctpss03 star star N [28]
bc95 star star N [33]
cpw6b95 star star N [36]
cpwb6k star star N [36]
xm05 star star N [37]
cm05 star star N [37]
xm05-2x star star N [38]
cm05-2x star star N [38]
xctpssh star star N [28]
bb1k star star N [34]
mpw1b95 star star N [35]
mpwb1k star star N [35]
pw6b95 star star N [36]
pwb6k star star N [36]
m05 < star star N [37]
m05-2x star star N [38]
beckehandh star star star Y [13]
b3lyp star star star star Y [14]
acm star star star star Y [14]
becke97 star star star star N [15]
becke97-1 star star star star N [15]
becke97-2 star star star star N [22]
becke97-3 star star star star N [30]
becke98 star star star star N [16]
pbe0 star star star star Y [17]
mpw1k star star star star Y [25]
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  3. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
  4. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
  5. A.D.Becke, Phys. Rev. A 88, 3098 (1988).
  6. 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).
  7. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
  8. P.W.Gill , Mol. Phys. 89, 433 (1996).
  9. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
  10. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
  11. F.A.Hamprecht, A.J.Cohen, D.J.Tozer and N.C Handy, J. Chem. Phys. 109, 6264 (1998).
  12. A.D.Boese, N.L.Doltsinis, N.C.Handy and M.Sprik. J. Chem. Phys. 112, 1670 (2000).
  13. A.D. Becke, J. Chem. Phys. 98, 1372 (1992).
  14. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
  15. A.D.Becke, J. Chem. Phys. 107, 8554 (1997).
  16. H.L.Schmider and A.D. Becke, J. Chem. Phys. 108, 9624 (1998).
  17. C.Adamo and V.Barone, J. Chem. Phys. 110, 6158 (1998).
  18. A.J.Cohen and N.C. Handy, Chem. Phys. Lett. 316, 160 (2000).
  19. A.D.Boese, N.C.Handy, J. Chem. Phys. 114, 5497 (2001).
  20. N.C.Handy, A.J. Cohen, Mol. Phys. 99, 403 (2001).
  21. G. Menconi, P.J. Wilson, D.J. Tozer, J. Chem. Phys 114, 3958 (2001).
  22. P.J. Wilson, T.J. Bradley, D.J. Tozer, J. Chem. Phys 115, 9233 (2001).
  23. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998); Y. Zhao and D.G. Truhlar, J. Phys. Chem. A 109, 5656 (2005).
  24. M.Filatov and W.Thiel, Mol.Phys. 91, 847 (1997).
  25. M.Filatov and W.Thiel, Int.J.Quantum Chem. 62, 603 (1997).
  26. B.J. Lynch, P.L. Fast, M. Harris and D.G. Truhlar, J. Phys. Chem. A 104, 4811(2000).
  27. J.P. Perdew, S. Kurth, A. Zupan and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999).
  28. A. D. Boese, A. Chandra, J. M. L. Martin and D. Marx, J. Chem. Phys. 119, 5965 (2003).
  29. J. Tao,J.Perdew, V. Staroverov and G. Scuseria, Phys. Rev. Let. 91, 146401-1 (2003).
  30. V. Staroverov, G. Scuseria, J. Tao and J.Perdew, J. Chem.Phys. 119, 12129 (2003).
  31. T.W. Keal, D.J. Tozer, J. Chem. Phys 123, 121103 (2005).
  32. T. Tsuneda, T. Suzumura and K. Hirao, J. Chem Phys. 110, 10664 (1999).
  33. T. Tsuneda, T. Suzumura and K. Hirao, J. Chem Phys. 111, 5656 (1999).
  34. B. Hammer, L. B. Hansen and J. Nørskov , Phys. Rev. B 58, 7413 (1999).
  35. Y. Zhang and W. Yang, Phys. Rev. Letters 80, 890 (1998).
  36. A. D. Becke, J. Chem. Phys. 104, 1040 (1996).
  37. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004).
  38. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004).
  39. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005).
  40. Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)
  41. Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006).
Computing Capability Steward (NWChem):Bert deJong | , 509-371-6445