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] | 
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Dunyou Wang
2006-10-24