Multiwfn forum

may01dz

Member

Registered: 2018-07-17

Posts: 54

Charge decomposition analysis of open-shell system

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..

Last edited by may01dz (2018-12-26 17:49:39)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Charge decomposition analysis of open-shell system

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

may01dz

Member

Registered: 2018-07-17

Posts: 54

Re: Charge decomposition analysis of open-shell system

OK... thank you very much

may01dz

Member

Registered: 2018-07-17

Posts: 54

Re: Charge decomposition analysis of open-shell system

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

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Charge decomposition analysis of open-shell system

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