name |
calls method DFT [manual] |
|---|---|
b1lyp |
B1LYP Hyb-GGA Exchange-Correlation Functional |
b1lyp-d3bj2b |
|
b1lyp-d3bjatm |
|
b1lyp-d3zero2b |
|
b1lyp-d3zeroatm |
|
b1pw91 |
B1PW91 Hyb-GGA Exchange-Correlation Functional |
b1wc |
B1WC Hyb-GGA Exchange-Correlation Functional |
b3lyp |
B3LYP Hyb-GGA Exchange-Correlation Functional |
b3lyp-d3bj2b |
|
b3lyp-d3bjatm |
|
b3lyp-d3mbj2b |
|
b3lyp-d3mbjatm |
|
b3lyp-d3mzero2b |
|
b3lyp-d3mzeroatm |
|
b3lyp-d3zero2b |
|
b3lyp-d3zeroatm |
|
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-d3bj2b |
|
b3p86-d3bjatm |
|
b3p86-d3zero2b |
|
b3p86-d3zeroatm |
|
b3pw91 |
B3PW91 Hyb-GGA Exchange-Correlation Functional |
b3pw91-d3bj2b |
|
b3pw91-d3bjatm |
|
b3pw91-d3zero2b |
|
b3pw91-d3zeroatm |
|
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-d3bj2b |
|
b88b95-d3bjatm |
|
b88b95-d3zero2b |
|
b88b95-d3zeroatm |
|
b97-0 |
B97-0 Hyb-GGA Exchange-Correlation Functional |
b97-1 |
B97-1 Hyb-GGA Exchange-Correlation Functional |
b97-1-d3bj2b |
|
b97-1-d3bjatm |
|
b97-1-d3zero2b |
|
b97-1-d3zeroatm |
|
b97-1p |
B97-1p Hyb-GGA Exchange-Correlation Functional |
b97-2 |
B97-2 Hyb-GGA Exchange-Correlation Functional |
b97-2-d3bj2b |
|
b97-2-d3bjatm |
|
b97-2-d3zero2b |
|
b97-2-d3zeroatm |
|
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 |
b973c |
B97-3c GGA-based 3C composite method with a TZ basis set, D3 and short-range basis set correction. (10.1063/1.5012601) |
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-d3bj2b |
|
blyp-d3bjatm |
|
blyp-d3mbj2b |
|
blyp-d3mbjatm |
|
blyp-d3mzero2b |
|
blyp-d3mzeroatm |
|
blyp-d3zero2b |
|
blyp-d3zeroatm |
|
blyp-nl |
BLYP GGA Exchange-Correlation Functional |
bmk |
BMK Hybrid Meta-GGA XC Functional for kinetics |
bmk-d3bj2b |
|
bmk-d3bjatm |
|
bmk-d3zero2b |
|
bmk-d3zeroatm |
|
bop |
BOP GGA Exchange-Correlation Functional |
bop-d3bj2b |
|
bop-d3bjatm |
|
bop-d3zero2b |
|
bop-d3zeroatm |
|
bp86 |
BP86 GGA Exchange-Correlation Functional |
bp86-d3bj2b |
|
bp86-d3bjatm |
|
bp86-d3mbj2b |
|
bp86-d3mbjatm |
|
bp86-d3mzero2b |
|
bp86-d3mzeroatm |
|
bp86-d3zero2b |
|
bp86-d3zeroatm |
|
bp86-nl |
BP86 GGA Exchange-Correlation Functional |
bp86-vwn |
BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value |
cap0 |
CAP0 Hyb-GGA Exchange-Correlation Functional |
dldf |
Dispersionless Hybrid Meta-GGA XC Functional |
dldf+d09 |
Dispersionless Hybrid Meta-GGA XC Functional |
dldf+d10 |
Dispersionless Hybrid Meta-GGA 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-d3bj2b |
|
hcth120-d3bjatm |
|
hcth120-d3zero2b |
|
hcth120-d3zeroatm |
|
hcth147 |
HCTH147 GGA Exchange-Correlation Functional |
hcth407 |
HCTH407 GGA Exchange-Correlation Functional |
hcth407-d3bj2b |
|
hcth407-d3bjatm |
|
hcth407-d3zero2b |
|
hcth407-d3zeroatm |
|
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 |
Hartree–Fock theory |
hf+d |
|
hf-d3bj2b |
|
hf-d3bjatm |
|
hf-d3mbj2b |
|
hf-d3mbjatm |
|
hf-d3mzero2b |
|
hf-d3mzeroatm |
|
hf-d3zero2b |
|
hf-d3zeroatm |
|
hf-nl |
Hartree–Fock theory |
hf3c |
Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) |
hpbeint |
HPBEINT Hyb-GGA Exchange-Correlation Functional |
kmlyp |
KMLYP Hyb-GGA Exchange-Correlation Functional |
ksdt |
KSDT Exchange-Correlation Functional |
kt2 |
KT2 GGA Exchange-Correlation Functional |
lda0 |
LDA0 Exchange-Correlation Functional |
m05 |
M05 Meta-GGA XC Functional (10.1063/1.2126975) |
m05-2x |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
m05-2x-d3zero2b |
|
m05-2x-d3zeroatm |
|
m05-d3zero2b |
|
m05-d3zeroatm |
|
m06 |
M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
m06-2x |
Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
m06-2x-d3zero2b |
|
m06-2x-d3zeroatm |
|
m06-d3zero2b |
|
m06-d3zeroatm |
|
m06-hf |
Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k) |
m06-hf-d3zero2b |
|
m06-hf-d3zeroatm |
|
m06-l |
M06-L Meta-GGA XC Functional |
m06-l-d3zero2b |
|
m06-l-d3zeroatm |
|
m08-hx |
Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v) |
m08-hx-d3zero2b |
|
m08-hx-d3zeroatm |
|
m08-so |
Minnesota M08-SO Hybrid XC Functional (10.1021/ct800246v) |
m11-l |
M11-L Meta-GGA XC Functional |
m11-l-d3bj2b |
|
m11-l-d3bjatm |
|
m11-l-d3zero2b |
|
m11-l-d3zeroatm |
|
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-d3bj2b |
|
mn12-l-d3bjatm |
|
mn12-l-d3zero2b |
|
mn12-l-d3zeroatm |
|
mn15 |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
mn15-d3bj2b |
|
mn15-d3bjatm |
|
mn15-l |
MN15-L Meta-GGA XC Functional |
mn15-l-d3zero2b |
|
mn15-l-d3zeroatm |
|
mohlyp |
MOHLYP GGA Exchange-Correlation Functional |
mohlyp2 |
MOHLYP2 GGA Exchange-Correlation Functional |
mpw1b95 |
mPW1B95 Hyb-GGA Exchange-Correlation Functional |
mpw1b95-d3bj2b |
|
mpw1b95-d3bjatm |
|
mpw1b95-d3zero2b |
|
mpw1b95-d3zeroatm |
|
mpw1k |
mPW1K Hyb-GGA Exchange-Correlation Functional |
mpw1lyp |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
mpw1lyp-d3zero2b |
|
mpw1lyp-d3zeroatm |
|
mpw1pbe |
mPW1PBE Hybrid GGA Exchange-Correlation Functional |
mpw1pw |
mPW1PW Hyb-GGA Exchange-Correlation Functional |
mpw1pw-d3bj2b |
|
mpw1pw-d3bjatm |
|
mpw1pw-d3zero2b |
|
mpw1pw-d3zeroatm |
|
mpw3lyp |
mPW3LYP Hyb-GGA Exchange-Correlation Functional |
mpw3pw |
mPW3PW Hyb-GGA Exchange-Correlation Functional |
mpwb1k |
mPWB1K Hyb-GGA Exchange-Correlation Functional |
mpwb1k-d3bj2b |
|
mpwb1k-d3bjatm |
|
mpwb1k-d3zero2b |
|
mpwb1k-d3zeroatm |
|
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-d3bj2b |
|
n12-d3bjatm |
|
n12-d3zero2b |
|
n12-d3zeroatm |
|
o3lyp |
O3LYP Hyb-GGA Exchange-Correlation Functional |
o3lyp-d3bj2b |
|
o3lyp-d3bjatm |
|
o3lyp-d3zero2b |
|
o3lyp-d3zeroatm |
|
oblyp-d |
|
op-pbe |
BP86 GGA Exchange-Correlation Functional |
opbe-d |
|
opwlyp-d |
|
otpss-d |
|
pbe |
PBE GGA Exchange-Correlation Functional |
pbe-d3bj2b |
|
pbe-d3bjatm |
|
pbe-d3mbj2b |
|
pbe-d3mbjatm |
|
pbe-d3mzero2b |
|
pbe-d3mzeroatm |
|
pbe-d3zero2b |
|
pbe-d3zeroatm |
|
pbe-nl |
PBE GGA Exchange-Correlation Functional |
pbe-sol |
Perdew, Burke & Ernzerhof exchange (solids) |
pbe-sol-d3bj2b |
|
pbe-sol-d3bjatm |
|
pbe-sol-d3zero2b |
|
pbe-sol-d3zeroatm |
|
pbe0 |
PBE0 Hyb-GGA Exchange-Correlation Functional |
pbe0-13 |
PBE0-13 Hyb-GGA Exchange-Correlation Functional |
pbe0-d3bj2b |
|
pbe0-d3bjatm |
|
pbe0-d3mbj2b |
|
pbe0-d3mbjatm |
|
pbe0-d3mzero2b |
|
pbe0-d3mzeroatm |
|
pbe0-d3zero2b |
|
pbe0-d3zeroatm |
|
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 |
pkzb-d3zero2b |
|
pkzb-d3zeroatm |
|
pw6b95 |
PW6B95 Hybrid Meta-GGA XC Functional |
pw6b95-d3bj2b |
|
pw6b95-d3bjatm |
|
pw6b95-d3zero2b |
|
pw6b95-d3zeroatm |
|
pw86b95 |
PW86B95 Hyb-GGA Exchange-Correlation Functional |
pw86pbe |
PW86PBE GGA Exchange-Correlation Functional |
pw91 |
PW91 GGA Exchange-Correlation Functional |
pw91-d3bj2b |
|
pw91-d3bjatm |
|
pwb6k |
PWB6K Hyb-GGA Exchange-Correlation Functional |
pwb6k-d3bj2b |
|
pwb6k-d3bjatm |
|
pwb6k-d3zero2b |
|
pwb6k-d3zeroatm |
|
r2scan |
r2SCAN Meta-GGA XC Functional (0.1021/acs.jpclett.0c02405) |
r2scan0 |
R2SCAN0 Hyb-GGA Exchange-Correlation Functional |
r2scan50 |
R2SCAN50 Hyb-GGA Exchange-Correlation Functional |
r2scanh |
R2SCANh Hyb-GGA Exchange-Correlation Functional |
revb3lyp |
revB3LYP Hyb-GGA Exchange-Correlation Functional |
revm06-l |
Revised M06-L Meta-GGA XC Functional (10.1073/pnas.1705670114) |
revpbe |
revPBE GGA Exchange-Correlation Functional |
revpbe-d3bj2b |
|
revpbe-d3bjatm |
|
revpbe-d3zero2b |
|
revpbe-d3zeroatm |
|
revpbe-nl |
revPBE GGA Exchange-Correlation Functional |
revpbe0 |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
revpbe0-d3bj2b |
|
revpbe0-d3bjatm |
|
revpbe0-d3zero2b |
|
revpbe0-d3zeroatm |
|
revpbe0-nl |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
revscan |
Revised SCAN Meta-GGA XC Functional (10.1021/acs.jctc.8b00072) |
revscan0 |
Revised SCAN0 Hybrid Meta-GGA XC Functional (10.1021/acs.jctc.8b00072) |
revtpss |
revised TPSS Meta-GGA XC Functional |
revtpss-d3bj2b |
|
revtpss-d3bjatm |
|
revtpss-d3zero2b |
|
revtpss-d3zeroatm |
|
revtpss-nl |
revised TPSS Meta-GGA XC Functional |
revtpssh |
revTPSSh Hyb-GGA Exchange-Correlation Functional |
revtpssh-d3bj2b |
|
revtpssh-d3bjatm |
|
revtpssh-d3zero2b |
|
revtpssh-d3zeroatm |
|
rpbe |
RPBE GGA Exchange-Correlation Functional |
rpbe-d3bj2b |
|
rpbe-d3bjatm |
|
rpbe-d3zero2b |
|
rpbe-d3zeroatm |
|
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 (10.1103/PhysRevLett.115.036402) |
scan-d3bj2b |
|
scan-d3bjatm |
|
scan-d3zero2b |
|
scan-d3zeroatm |
|
scan0 |
SCAN0 Hybrid Meta-GGA XC Functional (10.1063/1.4940734) |
sogga |
SOGGA Exchange + PBE Correlation Functional |
sogga11 |
SOGGA11 Exchange-Correlation Functional |
sogga11-x |
SOGGA11-X Hybrid Exchange-Correlation Functional |
sogga11-x-d3bj2b |
|
sogga11-x-d3bjatm |
|
sogga11-x-d3zero2b |
|
sogga11-x-d3zeroatm |
|
spw92 |
Slater exchange |
svwn |
Slater exchange |
t-hcth |
Tau HCTH Meta-GGA XC Functional |
t-hcth-d3bj2b |
|
t-hcth-d3bjatm |
|
t-hcth-d3zero2b |
|
t-hcth-d3zeroatm |
|
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-d3bj2b |
|
tpss-d3bjatm |
|
tpss-d3zero2b |
|
tpss-d3zeroatm |
|
tpss-nl |
TPSS Meta-GGA XC Functional |
tpssh |
TPSSh Hyb-GGA Exchange-Correlation Functional |
tpssh-d3bj2b |
|
tpssh-d3bjatm |
|
tpssh-d3zero2b |
|
tpssh-d3zeroatm |
|
tpssh-nl |
TPSSh-nl Hyb-GGA Exchange-Correlation Functional |
tpsslyp1w |
TPSSLYP1W GGA Exchange-Correlation Functional |
vsxc |
VSXC Meta-GGA XC Functional |
vv10 |
VV10 GGA Exchange-Correlation Functional |
x1b95 |
X1B95 Hyb-GGA Exchange-Correlation Functional |
x3lyp |
X3LYP Hyb-GGA Exchange-Correlation Functional |
x3lyp-d3bj2b |
|
x3lyp-d3bjatm |
|
x3lyp-d3zero2b |
|
x3lyp-d3zeroatm |
|
xb1k |
XB1K Hyb-GGA Exchange-Correlation Functional |
xlyp |
XLYP GGA Exchange-Correlation Functional |
xlyp-d3bj2b |
|
xlyp-d3bjatm |
|
xlyp-d3zero2b |
|
xlyp-d3zeroatm |
|
zlp |
ZLP GGA Exchange-Correlation Functional |
