<![CDATA[Multiwfn forum / Calculation UV and IR in a higher-spin electronic states using ORCA]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=304 Sun, 22 Mar 2020 08:15:22 +0000 FluxBB <![CDATA[Re: Calculation UV and IR in a higher-spin electronic states using ORCA]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=976#p976 Thank you Dear Prof. Tian Lu for your quick reply.

]]> Sun, 22 Mar 2020 08:15:22 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=976#p976 <![CDATA[Re: Calculation UV and IR in a higher-spin electronic states using ORCA]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=973#p973 Yes, you should.

]]> Sun, 22 Mar 2020 05:48:14 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=973#p973 <![CDATA[Calculation UV and IR in a higher-spin electronic states using ORCA]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=970#p970 Hi,
I recently started working in MOF using ORCA 4.2. According to B3LYP / def-TZVP results, the ground electronic spin state of my complex is a quartet (the total energy of the quartet is lower than that of the doublet and sextet). I would like to calculate the UV and IR spectrum for this complex. Should I use spin multiplicity=4 for the calculations?

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