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