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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-06-13 22:55:07
- GJC
- Member
- Registered: 2024-06-13
- Posts: 3
Orbital Energies in Active Space with Molcas/OpenMolcas
Dear All,
I have a quick question regarding the energies of orbitals in active space. I ran some calculations using Molcas 8.4 and older versions of OpenMolcas (like version 19), where the energy of the orbitals in the active space is set to zero. This was very useful for analyzing the orbitals using the molden file. However, in the newest versions of OpenMolcas (23/24), the orbitals in the active space have non-zero energy. Why has this changed? And why were they initially set to zero? Could anyone point me to some references where I can read more about this topic?
Thank you very much in advance.
Best regards
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#2 2024-06-14 07:58:25
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,097
Re: Orbital Energies in Active Space with Molcas/OpenMolcas
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