Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Use of the same initial orbitals during geometry optimization with MCSCF


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,

[ Previous ] [ Next ] [ Index ]           Thu Dec 3 '15 5:20pm
[ Reply ] [ Edit ] [ Delete ]           This message read 726 times