Multiwfn forum

Alisher

Member

Registered: 2020-03-22

Posts: 6

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

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?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,638

Website

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

Yes, you should.

Alisher

Member

Registered: 2020-03-22

Posts: 6

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

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