Multiwfn forum / Charge decomposition analysis of open-shell system

Re: Charge decomposition analysis of open-shell system

dummy@example.com (sobereva) — Thu, 27 Dec 2018 17:52:56 +0000

Multiwfn doesn't support restricted open-shell for CDA, you have to use unrestricted formalism

Re: Charge decomposition analysis of open-shell system

dummy@example.com (may01dz) — Thu, 27 Dec 2018 16:51:22 +0000

Hello,
Sorry for this late question ... What's better, unrestricted or restricted open shell DFT?

sobereva wrote:

There are not special settings. Please perform calculations as usual. Multiwfn supports CDA for open-shell system and fragments.

Re: Charge decomposition analysis of open-shell system

dummy@example.com (may01dz) — Thu, 27 Dec 2018 06:29:24 +0000

OK... thank you very much

Re: Charge decomposition analysis of open-shell system

dummy@example.com (sobereva) — Wed, 26 Dec 2018 23:27:44 +0000

There are not special settings. Please perform calculations as usual. Multiwfn supports CDA for open-shell system and fragments.

Charge decomposition analysis of open-shell system

dummy@example.com (may01dz) — Wed, 26 Dec 2018 17:44:28 +0000

Dear Mutiwfn users.

I am?dealing?with Charge decomposition analysis?using?ORCA and?multiwfn.
My?molecule?is?an open-shell system?(contain an odd number of electrons).?I?divided?it into two?fragments:?the?first?enclosing an odd?number?of?electrons?and the?second?containing?an even?number?one.
Are there special settings, at the?level?of the orca and?mutifwn, to?perform?this?operation?

Thank you very much..