Alex Granovsky
gran@classic.chem.msu.su
$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
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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