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Use of the same initial orbitals during geometry optimization with MCSCF

GrEv
grevgen13@gmail.com


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


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