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#1 2024-01-22 18:43:05
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 62
Orbital alter for SCF?
Dear Users,
Is there a way to do what the ALTER keyword of RASSCF does, for SCF?
Because, I can see that modifying TypeIndex does not do anything, SCF apparently ignores it.
Expbas does not work with UhfOrb - or at least that is what I am getting.
Any other way then just write a custom code to swap out orbitals?
Thank you
Andrew
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#2 2024-01-23 09:33:57
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Orbital alter for SCF?
Perhaps with OccNumbers? Otherwise it should be pretty easy to reorder orbitals in the ScfOrb file.
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