Ceilidh ... Re: Use of the same initial orbitals during geometry optimization with MCSCF

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Re: Use of the same initial orbitals during geometry optimization with MCSCF

Dear Evgeniy,

Firefly always uses re-orthogonalized orbitals form the previous geometry step.
It is impossible to force the use of re-orthogonalized initial guess orbitals throughout entire geometry optimization.

Kind regards,
Alex Granovsky

On Thu Dec 3 '15 5:20pm, GrEv wrote
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>Dear All,

>I wonder what guess orbitals are used during MCSCF geometry optimization at every next step?
>Are they always from the previous step?

>Is it possible to use at every step the initial guess orbital (i.e., those used for the zeroth step)? What option(s) should one set up for that?

>Many thanks!

>Best regards,
>Evgeniy

Thu Dec 3 '15 9:54pm

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