Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 93

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

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Orbital alter for SCF?

Perhaps with OccNumbers? Otherwise it should be pretty easy to reorder orbitals in the ScfOrb file.