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Re^2: Use of the same initial orbitals during geometry optimization with MCSCF

Alex Granovsky
gran@classic.chem.msu.su


But see

$mcscf KEEPAS keyword

Kind regards,
Alex Granovsky

On Thu Dec 3 '15 9:54pm, Alex Granovsky wrote
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>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
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>On Thu Dec 3 '15 5:20pm, GrEv wrote
>-----------------------------------
>>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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