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 $\star$ $\star$ 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 $\star$ $\star$ 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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Dunyou Wang 2006-10-24