Multiwfn forum

Evgenii

Member

Registered: 2021-08-18

Posts: 6

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

Dear Tian,

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

Thank you.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

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

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.

Evgenii

Member

Registered: 2021-08-18

Posts: 6

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

Dear Tian,

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