How to set up SCF orbitals as guess orbitals for RASSCF withing a loop


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Posted by Evgeniy on October 15, 2009 at 11:48:59:

Dear All,

I am wondering if it is possible to set up to use SCF orbitals as guess orbitals for RASSCF during an optimization loop. The scheme:

>> do while

seward
scf
rasscf

>> end do

will (by default) use old rasscf orbitals as guess orbitals for a new step of rasscf and during numerical calculation of the gradients. So, the scf step will be vain. But (sorry for repetition) is there a way to ask molcas to use the scf orbitals?

Many thanks!



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