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