| name | calls method DFT [manual] |
|---|---|
| b1lyp | B1LYP Hyb-GGA Exchange-Correlation Functional |
| b1lyp-d3bj | |
| b1pw91 | B1PW91 Hyb-GGA Exchange-Correlation Functional |
| b1wc | B1WC Hyb-GGA Exchange-Correlation Functional |
| b2gpplyp | B2GPPLYP Double Hybrid Exchange-Correlation Functional |
| b2gpplyp-d3bj | |
| b2gpplyp-nl | B2GPPLYP Double Hybrid Exchange-Correlation Functional |
| b2plyp | B2PLYP Double Hybrid Exchange-Correlation Functional |
| b2plyp-d3bj | |
| b2plyp-d3mbj | |
| b2plyp-nl | B2PLYP Double Hybrid Exchange-Correlation Functional |
| b3lyp | B3LYP Hyb-GGA Exchange-Correlation Functional |
| b3lyp-d3bj | |
| b3lyp-d3mbj | |
| b3lyp-nl | B3LYP-nl Hyb-GGA Exchange-Correlation Functional |
| b3lyp5 | B3LYP5 Hyb-GGA Exchange-Correlation Functional |
| b3lyps | B3LYPs Hyb-GGA Exchange-Correlation Functional |
| b3p86 | B3P86 Hyb-GGA Exchange-Correlation Functional |
| b3p86-d3bj | |
| b3pw91 | B3PW91 Hyb-GGA Exchange-Correlation Functional |
| b3pw91-d3bj | |
| b3pw91-nl | B3PW91-nl Hyb-GGA Exchange-Correlation Functional |
| b5050lyp | B5050LYP Hyb-GGA Exchange-Correlation Functional |
| b86b95 | B86B95 Hyb-GGA Exchange-Correlation Functional |
| b86bpbe | B86BPBE GGA Exchange-Correlation Functional |
| b88b95 | B88B95 Hyb-GGA Exchange-Correlation Functional |
| b88b95-d3bj | |
| b97-0 | B97-0 Hyb-GGA Exchange-Correlation Functional |
| b97-1 | B97-1 Hyb-GGA Exchange-Correlation Functional |
| b97-1-d3bj | |
| b97-1p | B97-1p Hyb-GGA Exchange-Correlation Functional |
| b97-2 | B97-2 Hyb-GGA Exchange-Correlation Functional |
| b97-2-d3bj | |
| b97-3 | B97-3 Hyb-GGA Exchange-Correlation Functional |
| b97-d | |
| b97-d3bj | |
| b97-d3mbj | |
| b97-gga1 | B97-GGA1 GGA Exchange-Correlation Functional |
| b97-k | B97-K Hyb-GGA Exchange-Correlation Functional |
| b97m-d3bj | |
| b97m-v | B97M-V GGA Exchange-Correlation Functional |
| bb1k | BB1K Hyb-GGA Exchange-Correlation Functional |
| bhandh | BHandH Hyb-GGA Exchange-Correlation Functional |
| bhandhlyp | BHandHLYP Hyb-GGA Exchange-Correlation Functional |
| blyp | BLYP GGA Exchange-Correlation Functional |
| blyp-d3bj | |
| blyp-d3mbj | |
| blyp-nl | BLYP GGA Exchange-Correlation Functional |
| bop | BOP GGA Exchange-Correlation Functional |
| bop-d3bj | |
| bp86 | BP86 GGA Exchange-Correlation Functional |
| bp86-d3bj | |
| bp86-d3mbj | |
| bp86-nl | BP86 GGA Exchange-Correlation Functional |
| cam-b3lyp | CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
| cam-b3lyp-d3bj | |
| cap0 | CAP0 Hyb-GGA Exchange-Correlation Functional |
| core-dsd-blyp | |
| core-dsd-blyp-d3bj | |
| dldf | Dispersionless Hybrid Meta-GGA XC Functional |
| dldf+d09 | Dispersionless Hybrid Meta-GGA XC Functional |
| dldf+d10 | Dispersionless Hybrid Meta-GGA XC Functional |
| dsd-blyp | DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
| dsd-blyp-d3bj | |
| dsd-blyp-nl | DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional |
| dsd-pbeb95 | DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) |
| dsd-pbeb95-d3bj | |
| dsd-pbeb95-nl | DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional |
| dsd-pbep86 | DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) |
| dsd-pbep86-d3bj | |
| dsd-pbep86-nl | DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
| dsd-pbepbe | DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) |
| dsd-pbepbe-d3bj | |
| dsd-pbepbe-nl | DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
| edf1 | EDF1 GGA Exchange-Correlation Functional |
| edf2 | EDF2 Hyb-GGA Exchange-Correlation Functional |
| ft97 | FT97 GGA Exchange-Correlation Functional |
| gam | GAM GGA Minessota Exchange-Correlation Functional |
| hcth120 | HCTH120 GGA Exchange-Correlation Functional |
| hcth120-d3bj | |
| hcth147 | HCTH147 GGA Exchange-Correlation Functional |
| hcth407 | HCTH407 GGA Exchange-Correlation Functional |
| hcth407-d3bj | |
| hcth407p | HCTH407P GGA Exchange-Correlation Functional |
| hcth93 | HCTH93 GGA Exchange-Correlation Functional |
| hcthp14 | HCTHP14 GGA Exchange-Correlation Functional |
| hcthp76 | HCTHP76 GGA Exchange-Correlation Functional |
| hf | |
| hf+d | |
| hf-d3bj | |
| hf-nl | |
| hf3c | Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) |
| hjs-b88 | HJS-B88 Hyb-GGA Exchange-Correlation Functional |
| hjs-b97x | HJS-B97X Hyb-GGA Exchange-Correlation Functional |
| hjs-pbe | HJS-PBE Hyb-GGA Exchange-Correlation Functional |
| hjs-pbe-sol | HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional |
| hpbeint | HPBEINT Hyb-GGA Exchange-Correlation Functional |
| hse03 | HSE03 Hyb-GGA Exchange-Correlation Functional |
| hse03-d3bj | |
| hse06 | HSE06 Hyb-GGA Exchange-Correlation Functional |
| hse06-d3bj | |
| ksdt | KSDT Exchange-Correlation Functional |
| kt2 | KT2 GGA Exchange-Correlation Functional |
| lc-vv10 | LC-VV10 GGA Exchange-Correlation Functional |
| lrc-wpbe | LRC-WPBE GGA Exchange-Correlation Functional |
| lrc-wpbeh | LRC-wPBEh Hyb-GGA Exchange-Correlation Functional |
| m05 | M05 Meta-GGA XC Functional |
| m05-2x | Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
| m06 | M06 Meta-GGA XC Functional |
| m06-2x | Hybrid M06-2X Meta-GGA XC Functional |
| m06-hf | Minnesota M06-HF Hybrid XC Functional |
| m06-l | M06-L Meta-GGA XC Functional |
| m08-hx | Minnesota M08-HX Hybrid XC Functional |
| m08-so | Minnesota M08-SO Hybrid XC Functional |
| m11 | M11 Meta-GGA XC Functional |
| m11-d3bj | |
| m11-l | M11-L Meta-GGA XC Functional |
| m11-l-d3bj | |
| mb3lyp-rc04 | MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional |
| mgga_ms0 | MGGA_MS0 Meta-GGA XC Functional |
| mgga_ms1 | MGGA_MS1 Meta-GGA XC Functional |
| mgga_ms2 | MGGA_MS2 Meta-GGA XC Functional |
| mgga_ms2h | MGGA_MS2h Hybrid Meta-GGA XC Functional |
| mgga_mvs | MGGA_MVS Meta-GGA XC Functional |
| mgga_mvsh | MGGA_MV2h Hybrid Meta-GGA XC Functional |
| mn12-l | MN12-L Meta-GGA XC Functional |
| mn12-l-d3bj | |
| mn12-sx | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
| mn12-sx-d3bj | |
| mn15 | MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
| mn15-d3bj | |
| mn15-l | MN15-L Meta-GGA XC Functional |
| mohlyp | MOHLYP GGA Exchange-Correlation Functional |
| mohlyp2 | MOHLYP2 GGA Exchange-Correlation Functional |
| mpw1b95 | mPW1B95 Hyb-GGA Exchange-Correlation Functional |
| mpw1b95-d3bj | |
| mpw1k | mPW1K Hyb-GGA Exchange-Correlation Functional |
| mpw1lyp | mPW1LYP Hybrid GGA Exchange-Correlation Functional |
| mpw1pbe | mPW1PBE Hybrid GGA Exchange-Correlation Functional |
| mpw1pw | mPW1PW Hyb-GGA Exchange-Correlation Functional |
| mpw1pw-d3bj | |
| mpw3lyp | mPW3LYP Hyb-GGA Exchange-Correlation Functional |
| mpw3pw | mPW3PW Hyb-GGA Exchange-Correlation Functional |
| mpwb1k | mPWB1K Hyb-GGA Exchange-Correlation Functional |
| mpwb1k-d3bj | |
| mpwlyp1m | mPWLYP1M Hyb-GGA Exchange-Correlation Functional |
| mpwlyp1w | mPWLYP1W GGA Exchange-Correlation Functional |
| mpwpw | mPWPW GGA Exchange-Correlation Functional |
| n12 | N12 nonseparable GGA Exchange-Correlation Functional |
| n12-d3bj | |
| n12-sx | N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
| n12-sx-d3bj | |
| o3lyp | O3LYP Hyb-GGA Exchange-Correlation Functional |
| o3lyp-d3bj | |
| oblyp-d | |
| op-pbe | BP86 GGA Exchange-Correlation Functional |
| opbe-d | |
| opwlyp-d | |
| otpss-d | |
| pbe | PBE GGA Exchange-Correlation Functional |
| pbe-d3bj | |
| pbe-d3mbj | |
| pbe-nl | PBE GGA Exchange-Correlation Functional |
| pbe0 | PBE0 Hyb-GGA Exchange-Correlation Functional |
| pbe0-13 | PBE0-13 Hyb-GGA Exchange-Correlation Functional |
| pbe0-2 | PBE0-2 Double Hybrid Exchange-Correlation Functional |
| pbe0-d3bj | |
| pbe0-d3mbj | |
| pbe0-dh | |
| pbe0-nl | PBE0-nl Hyb-GGA Exchange-Correlation Functional |
| pbe1w | PBE1W GGA Exchange-Correlation Functional |
| pbe50 | PBE50 Hybrid GGA Exchange-Correlation Functional |
| pbeh3c | PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) |
| pbelyp1w | PBELYP1W GGA Exchange-Correlation Functional |
| pkzb | PKZB Meta-GGA XC Functional |
| ptpss | PTPSS SOS Double Hybrid XC Functional |
| ptpss-d3bj | |
| pw6b95 | PW6B95 Hybrid Meta-GGA XC Functional |
| pw6b95-d3bj | |
| pw86b95 | PW86B95 Hyb-GGA Exchange-Correlation Functional |
| pw86pbe | PW86PBE GGA Exchange-Correlation Functional |
| pw91 | PW91 GGA Exchange-Correlation Functional |
| pw91-d3bj | |
| pwb6k | PWB6K Hyb-GGA Exchange-Correlation Functional |
| pwb6k-d3bj | |
| pwpb95 | PWPB95 SOS Double Hybrid XC Functional |
| pwpb95-d3bj | |
| pwpb95-nl | PWPB95 SOS Double Hybrid XC Functional |
| revb3lyp | revB3LYP Hyb-GGA Exchange-Correlation Functional |
| revpbe | revPBE GGA Exchange-Correlation Functional |
| revpbe-d3bj | |
| revpbe-nl | revPBE GGA Exchange-Correlation Functional |
| revpbe0 | revPBE0 Hybrid GGA Exchange-Correlation Functional |
| revpbe0-d3bj | |
| revpbe0-nl | revPBE0 Hybrid GGA Exchange-Correlation Functional |
| revtpss | revised TPSS Meta-GGA XC Functional |
| revtpss-d3bj | |
| revtpss-nl | revised TPSS Meta-GGA XC Functional |
| revtpssh | revTPSSh Hyb-GGA Exchange-Correlation Functional |
| revtpssh-d3bj | |
| rpbe | RPBE GGA Exchange-Correlation Functional |
| rpbe-d3bj | |
| sb98-1a | SB98-1a Hyb-GGA Exchange-Correlation Functional |
| sb98-1b | SB98-1b Hyb-GGA Exchange-Correlation Functional |
| sb98-1c | SB98-1c Hyb-GGA Exchange-Correlation Functional |
| sb98-2a | SB98-2a Hyb-GGA Exchange-Correlation Functional |
| sb98-2b | SB98-2b Hyb-GGA Exchange-Correlation Functional |
| sb98-2c | SB98-2c Hyb-GGA Exchange-Correlation Functional |
| sogga | SOGGA Exchange + PBE Correlation Functional |
| sogga11 | SOGGA11 Exchange-Correlation Functional |
| sogga11-x | SOGGA11-X Hybrid Exchange-Correlation Functional |
| sogga11-x-d3bj | |
| svwn | SVWN3 (RPA) LSDA Functional |
| teter93 | TETER93 Exchange-Correlation Functional |
| th-fc | TH-FC GGA Exchange-Correlation Functional |
| th-fcfo | TH-FCFO GGA Exchange-Correlation Functional |
| th-fco | TH-FCO GGA Exchange-Correlation Functional |
| th-fl | TH-FL GGA Exchange-Correlation Functional |
| th1 | TH1 GGA Exchange-Correlation Functional |
| th2 | TH2 GGA Exchange-Correlation Functional |
| th3 | TH3 GGA Exchange-Correlation Functional |
| th4 | TH4 GGA Exchange-Correlation Functional |
| tpss | TPSS Meta-GGA XC Functional |
| tpss-d3bj | |
| tpss-nl | TPSS Meta-GGA XC Functional |
| tpssh | TPSSh Hyb-GGA Exchange-Correlation Functional |
| tpssh-d3bj | |
| tpssh-nl | TPSSh-nl Hyb-GGA Exchange-Correlation Functional |
| tpsslyp1w | TPSSLYP1W GGA Exchange-Correlation Functional |
| tuned-cam-b3lyp | TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
| vsxc | VSXC Meta-GGA XC Functional |
| vv10 | VV10 GGA Exchange-Correlation Functional |
| wb97 | wB97 GGA Exchange-Correlation Functional |
| wb97m-d3bj | |
| wb97m-v | wB97M-V Hyb-GGA Exchange-Correlation Functional |
| wb97x | wB97X Hyb-GGA Exchange-Correlation Functional |
| wb97x-d | |
| wb97x-d3bj | |
| wb97x-v | wB97X-V Hyb-GGA Exchange-Correlation Functional |
| wpbe | PBE SR-XC Functional (HJS Model) |
| wpbe-d3bj | |
| wpbe-d3mbj | |
| wpbe0 | PBE0 SR-XC Functional (HJS Model) |
| x1b95 | X1B95 Hyb-GGA Exchange-Correlation Functional |
| x3lyp | X3LYP Hyb-GGA Exchange-Correlation Functional |
| x3lyp-d3bj | |
| xb1k | XB1K Hyb-GGA Exchange-Correlation Functional |
| xlyp | XLYP GGA Exchange-Correlation Functional |
| xlyp-d3bj | |
| zlp | ZLP GGA Exchange-Correlation Functional |
