...
Could be used with correlation functionals form from table below
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
S | x | x | x | x | x | x | x | x |
Xa | x | x | x | |||||
B | x | x | x | x | x | x | x | x |
BR | x | |||||||
PW86 | x | x | x | |||||
PW91 | x | x | x | x | x | x | ||
mPW | x | x | x | |||||
G96 | x | x | x | x | x | |||
PBE | x | x | x | x | x | x | x | x |
PBE96 | x | x | x | |||||
O | x | x | x | x | x | |||
TPSS | x | x | x | |||||
RevTPSS | x | x | x | |||||
BRx | x | |||||||
PKZB | x | |||||||
PBEh | x | |||||||
LHF | x | x | x | |||||
OEP | x | |||||||
CS1 | x | |||||||
CS2 | x | |||||||
HTBS | x | |||||||
BEE | x |
...
Could be used with exchange functionals form from table above
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
VWN | x | x | x | x | x | x | x | x |
VWN5 | x | x | x | x | x | x | x | |
LYP | x | x | x | x | x | x | x | x |
PL | x | |||||||
P86 | x | x | x | x | x | |||
PW91 | x | x | x | x | x | x | ||
PW92 | x | x | ||||||
PZ81 | x | |||||||
OP | x | x | x | |||||
B88 | x | x | ||||||
B95 | x | x | x | x | ||||
PBE | x | x | x | x | x | x | x | x |
TPSS | x | x | x | x | x | x | ||
RevTPSS | x | x | x | |||||
KCIS | x | |||||||
BRC | x | |||||||
PKZB | x |
...
Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
3-21G | H-Xe (+) | |||||||
6-21G | H-Cl (*,**) | |||||||
4-31G | H-Ne (*,**) | |||||||
6-31G | H-Kr (*,**,+,++) | |||||||
6-311G | H-Kr (*,**,+,++) | |||||||
D95 | H-Cl (without Na and Mg;*,**,+,++) | |||||||
D95V | H-Ne (*,**,+,++) | |||||||
LanL2DZ | H, Li-La, Hf-Bi | |||||||
(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||
(aug-)cc-pQTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||
(aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr | |||||||
(aug-)cc-pV5Z | (H, B-O),H, B-Ne | |||||||
SV and SVP | H-Kr | |||||||
TZV and TZVP | H-Kr | |||||||
QZVP | H-La, Hf-Rn | |||||||
Def2-SV/SVP | H-La, Hf-Rn | |||||||
Def2-TZVP/TZVPP | H-La, Hf-Rn | |||||||
Def2-QZVP/QZVPP | H-La, Hf-Rn | |||||||
EPR-II, EPR-III | H, B, C, N, O, F |