<![CDATA[Multiwfn forum / CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1542 Sun, 27 Oct 2024 17:25:42 +0000 FluxBB <![CDATA[Re: CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4661#p4661 Dear Tian,

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

]]> Sun, 27 Oct 2024 17:25:42 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4661#p4661 <![CDATA[Re: CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4659#p4659 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.

]]> Sat, 26 Oct 2024 08:05:47 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4659#p4659 <![CDATA[CHELPG charges for excited EOM-EE-CCSD states (Q-Chem)]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4658#p4658 Dear Tian,

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

Thank you.

]]> Fri, 25 Oct 2024 17:16:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4658#p4658