Dear Q-Chem team,
the following is not only a Q-Chem issue but is unfortunately true also for other QC programs…
It is quite often the case that methods are not available for all combinations, e.g. solvation or faster ERI-methods, e.g. OCC-RI. This not always documented in the manuals, unfortunately.
I have two annoying recent examples of a multiple core RRAMAN job, which stopped after 48 h with the following messages:
- hamiltonian: no capability for term occrik_ds:ohess
- hamiltonian: no capability for term scrf_hcore:fock_deriv
I reckon this should tell me that neither the occrik nor the CPCM
method is available for this part of the program.
What I really wonder is, why could the program check this not right away at the start??