Find answers or ask questions regarding Dalton calculations.
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Posts: 1
Joined: 07 Aug 2019, 17:10
First name(s): ESMA
Middle name(s): BIRSEN
Last name(s): BOYDAS
Affiliation: Ruhr-Universität Bochum
Country: Germany


Post by es2675 » 13 Aug 2019, 00:32

Hi everyone,

I would like to calculate K-edge NEXAFS spectra of some open-shell transition metal complexes in a core-valence separated CC framework. Is this possible in the latest stable version?

Thanks for any help in advance!

Posts: 600
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China


Post by taylor » 13 Aug 2019, 07:47

If you are asking about calculating CC anything for open-shell systems, then I am pretty sure there is no functionality in Dalton for doing CC with an open-shell reference function. You can get triplet states by response from a closed-shell reference, but this is probably not what you want.

Best regards

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