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#1 2022-07-13 17:41:50
- timothe33
- Member
- Registered: 2022-04-25
- Posts: 12
RHF rotating orbital
Dear Molcas users,
Is there a way to rotate orbitals in an SCf jobs?
I want to have the right orbitals before using them in different RASSCF jobs.
If not I guess I can Alter orbitals in each individual RASSCF jobs.
Best,
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#2 2022-07-13 18:46:26
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: RHF rotating orbital
What do you mean with "rotate"?
If it's rotation in real space, try mort (in Tools/mort)
If it's just changing the order of the orbitals, you can use Pegamoid to select the active space and save the file with the "pre-selected" orbitals
If it's a unitary transformation of the orbital coefficients... you'll have to do it yourself.
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#3 2022-07-13 19:00:56
- timothe33
- Member
- Registered: 2022-04-25
- Posts: 12
Re: RHF rotating orbital
Sorry for not having been clear (each software uses different word for the same action). I would like to change the order of orbital in &SCF like the keyword Alter does in &RASSCF.
Best,
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#4 2022-07-13 20:09:45
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: RHF rotating orbital
As I said, you can use Pegamoid. Or you can manually edit the ScfOrb file (it's a text file) to change the order of coefficients, energies, and occupations, or just modify the "#INDEX" table at the end: "i" means inactive, "s" means secondary (virtual), "1", "2", "3" mean RAS1, RAS2, RAS3.
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