Running Q-Chem 6.3.1. I want Dyson orbitals between an EOM-IP state and an
EOM-DIP state with a CAP active, so the resonance is evaluated at finite CAP
strength rather than at eta = 0.
Two pieces work separately:
- CAP + EOM-IP + CC_DO_DYSON completes and prints complex left and right
Dyson orbitals. - Without a CAP, IP->DIP Dyson orbitals via CC_DO_2P_DYSON also work.
Combining them does not. Adding DIP states to a CAP job fails at input parsing:
- DIP_STATES:
CS-EOMDIP-CCSD model is not available
Question 1: is CS-EOMDIP-CCSD implemented in 6.4 or 7.0, and if so does
CC_DO_2P_DYSON work in combination with it?
Question 2: if not, is there a supported way to export the EOM-CC L and R
vectors and the T amplitudes, from both standard and COMPLEX_CCMAN runs? In
6.3.1 the text output prints leading amplitudes only, and $archive with
enable_archive = True gives a qarchive.h5 containing AO integrals and the SCF
density but no CC or EOM data.
Question 3: can the CAP matrix itself be printed, in the AO or MO basis? I
currently build it externally, but would prefer to use the same operator
Q-Chem applies internally.