[molpro-user] Molpro hangs with RASSCF with large active space

Leon Freitag 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.
> Peter


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 
it, right?

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