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Re: Calculation UV and IR in a higher-spin electronic states using ORCA

dummy@example.com (Alisher) — Sun, 22 Mar 2020 08:15:22 +0000

Thank you Dear Prof. Tian Lu for your quick reply.

Re: Calculation UV and IR in a higher-spin electronic states using ORCA

dummy@example.com (sobereva) — Sun, 22 Mar 2020 05:48:14 +0000

Yes, you should.

Calculation UV and IR in a higher-spin electronic states using ORCA

dummy@example.com (Alisher) — Sun, 22 Mar 2020 04:39:37 +0000

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?