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!