[molpro-user] Molpro hangs with RASSCF with large active space
leon_fraitak at mail.ru
Wed Mar 2 21:14:03 GMT 2011
On Tuesday 01 March 2011 09:48:22 you wrote:
> It wouldn't be a surprise to me if this job happened to need a very long
> time to complete. The implementation of 'restrict' in Molpro's MCSCF is
> functional but not necessarily optimal, and so hopeful comparison against
> other software options might not be the best way to estimate feasibility.
thank you for your reply. Normally MULTI prints iteration controls and
attempts to read the starting orbitals after the CSFs # -- so I was just
surprised that molpro did not even attempt to do this after such a long time
-- but if just gets stuck in some inefficient subroutine before attempting to
read in the initial orbital coefficients, there's not much you can do about
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