...
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | freq | grad | freq | freq | freq | grad | |
UHF | freq | freq | grad | grad | freq | freq | grad | |
ROHF | freq | freq | grad | freq | grad | freq | grad | |
DFT | freqRI | freqRI | gradRI | grad | freq | freqRI | grad | freq |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
MP2 | freq | freqRI | gradRI | grad | grad | num gradRI | ||
MP3 | freq | energy | num grad | |||||
MP4+ | num grad | energy | num grad | |||||
CIS | freq | num grad | energy | energy | grad | |||
CI | grad | num grad | grad | energy | num gradRI | |||
CC2 | freqRI | |||||||
CCSD | num freq | energyRI | grad | energy | energy | num gradRI | ||
CCSD+T(CCSD) | energy | |||||||
CCSD(T) | energyRI | num grad | energy | energy | num gradRI | |||
QCISD | num freq | grad | num gradRI | |||||
QCISD(T) | num grad | grad | num gradRI | |||||
CASSCF | freq | grad | energy | grad | num grad |
...