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 |
bmk |
BMK Hybrid Meta-GGA XC Functional for kinetics |
bmk-d3bj |
|
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 |
bp86-vwn |
BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value |
cam-b3lyp |
CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
cam-b3lyp-d3bj |
|
cam-lda0 |
CAM-LDA0 Exchange-Correlation Functional |
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-d3mbj |
|
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 |
|
kmlyp |
KMLYP Hyb-GGA Exchange-Correlation Functional |
ksdt |
KSDT Exchange-Correlation Functional |
kt2 |
KT2 GGA Exchange-Correlation Functional |
lc-bop |
LC-BOP GGA Exchange-Correlation Functional |
lc-vv10 |
LC-VV10 GGA Exchange-Correlation Functional |
lda0 |
LDA0 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 |
mp2d |
|
mp2mp2 |
|
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 |
pbe-sol |
Perdew, Burke & Ernzerhof exchange (solids) |
pbe-sol-d3bj |
|
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-dh-d3bj |
|
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 |
revm06-l |
Revised M06-L Meta-GGA XC 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 |
revscan |
Revised SCAN Meta-GGA XC Functional |
revscan0 |
Revised SCAN0 Hybrid Meta-GGA XC 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 |
scan |
SCAN Meta-GGA XC Functional |
scan-d3bj |
|
scan0 |
SCAN0 Hybrid Meta-GGA XC 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 |
t-hcth |
Tau HCTH Meta-GGA XC Functional |
t-hcth-d3bj |
|
t-hcthh |
Hybrid Tau HCTH Meta-GGA XC 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-d3 |
|
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 |
