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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..