Multiwfn forum / CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)

Re: CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)

dummy@example.com (Evgenii) — Sun, 27 Oct 2024 17:25:42 +0000

Dear Tian,

Thank you very much for the prompt reply.
I see.

Re: CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)

dummy@example.com (sobereva) — Sat, 26 Oct 2024 08:05:47 +0000

I don't know, I am not a Q-Chem user. In principle, if Q-Chem is able to store natural orbitals into a file that recognized by Multiwfn (formats like .fch, .molden, .wfn, .mwfn, etc.), then CHELPG charges can be calculated at the corresponding level by Multiwfn.

CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)

dummy@example.com (Evgenii) — Fri, 25 Oct 2024 17:16:26 +0000

Dear Tian,

Is it possible to calculate CHELPG charges for excited EOM-EE-CCSD states obtained with Q-Chem?

Thank you.