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#1 2019-09-11 14:36:36
- Sarah
- Member
- Registered: 2016-08-01
- Posts: 40
Spin-orbit coupling in solid
Dear Molcas team,
Does OpenMolcas (or Molcas) calculates the spin-orbit coupling in the solid phase (crystal)? I have calculated the spin-orbit values for a Cu complex (Cu and some ligands) in the gas phase and now I would like to do it for the solid phase.
Thank you,
Sarah
Last edited by Sarah (2019-09-11 15:18:23)
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#2 2019-09-11 16:04:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Spin-orbit coupling in solid
If you are asking for periodic system calculations, (Open)Molcas has no support for them. But if you can mimic the crystal with point charges or some external potential, there may be ways.
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