dscf |
HF/DFT energy |
√ |
√ |
√ |
√ |
√ |
grad |
HF/DFT gradient |
√ |
√ |
√ |
√ |
√ |
ridft |
RI-HF/RI-DFT energy |
√ |
√ |
√ |
X |
√ |
rdgrad |
RI-HF/RI-DFT gradient |
√ |
√ |
√ |
X |
√ |
aoforce |
HF/DFT Hessian |
√ |
√ |
√ |
√ |
√ |
escf |
HF/DFT/GW-BSE excitation energies |
√ |
√ |
√ |
√ |
√ |
egrad |
HF/DFT excited-state gradient |
√ |
√ |
X |
X |
√ |
mpshift |
NMR/EPR parameters
(HF/DFT/MP2) |
X |
√ |
X |
X |
√ |
evib |
electron transport (HF/DFT) |
√ |
√ |
√ |
√ |
X |
odft |
orbital-dependent DFT energies |
X |
√ |
X |
X |
X |
mpgrad |
MP2 energy, gradient |
√ |
X |
√ |
X |
X |
ricc2 |
RI-MP2, ADC(2), CC2 energies,
gradients, spectra |
X |
√ |
√ |
√ |
X |
pnoccsd |
PNO-MPPT and PNO–CC
energies with F12 |
X |
√ |
√ |
√ |
X |
ccsdf12 |
CCSD, CCSD(T) energies with
F12 |
X |
√ |
X |
X |
X |
rirpa |
RPA energy, gradient |
X |
√ |
X |
X |
X |
riper |
periodic HF/DFT
energy,
gradient |
X |
√ |
X |
X |
X |