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#1 2025-08-16 18:47:46
- hbschlegel
- Member
- Registered: 2025-08-16
- Posts: 6
RASSCF with reduced symmetry
How do I generate guess orbitals for a RASSCF calculation with a lower symmetry from a converged RASSCF calculation with higher symmetry?
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#2 2025-08-17 08:00:21
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,204
Re: RASSCF with reduced symmetry
If "lower symmetry" is "no symmetry" (or C1), then you can use EXPBAS with DESYMMETRIZE keyword, or mort.py (in Tools/mort).
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