Is it possible to compute Dyson orbitals for spin-orbit states using EOM-IP-CCSD method in QChem ?

10 October 2017 0 7K Report

I am trying to compute dyson orbitals between ground state singlet (neutral) and cationic doublet states in Q-Chem using the EOM-IP-CCSD module. Calculation goes fine when no SOC between the states is added. However when I add SOC between states, the job crashes just after the SOC calculation is finished , without computing Dyson orbitals. I was wondering if there is a flag in my input which is causing the problem or it is just not possible to calculate dyson orbitals for EOM-IP states when SOC is activated.

Any help or suggestions will be highly appreciated. Thanks in advance for any kind of suggestions.

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