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#1 2016-03-30 16:32:57
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
SCF or UHF
Dear All
I am working on a cation with zspin=0 (charge=1). I just tested that UHF and SCF both works for this cation, I would like to ask which one gives better results for absorption and emission spectra in molcas.
Please guide me for this
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#2 2016-04-01 06:55:38
- niko
- Member
- From: Marseille
- Registered: 2015-11-08
- Posts: 59
- Website
Re: SCF or UHF
UHF is SCF for spin-polarized systems. It is a ground state method, hence it cannot be used directly for transitions between electronic states. However, you may use the UHF orbitals as guess wavefunction for more involved methods like CASSCF which can deal with several states.
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