Author Topic: Molecular orbitals of excited states  (Read 894 times)

shafikoff

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Molecular orbitals of excited states
« on: August 21, 2024, 12:16:14 AM »
Hi,

I was looking for the possibility to obtain the SCF linear combination MO coefficients of excited states (excited state mos file). I need those to interface it to MolSOC which requires a mos file for each state to be coupled and I need to compute the SOCMEs between excited states. Can somebody teach me how to obtain those?

Thanks,
Marsel

Link to MolSOC: https://www.sciencedirect.com/science/article/abs/pii/S0010465513003421?via%3Dihub