[molpro-user] The Ignore_Error option on the orbital directive

Yuri Alexandre Aoto yurikungfu at gmail.com
Tue Aug 16 14:26:14 BST 2011


Dear molpro-users,

I was with problems in a MCSCF calculation just after a HF calculations
that doesn't converged, because the "... IGNORE_ERROR option on the
ORBITAL directive" didn't work at all. I found some mails in this list
with the same problem and I think I resolved it. The messages in the
program error and in the manual are wrong. IGNORE_ERROR must be given as
a option of START directive, not of ORBITAL directive. This worked for
me at molpro 2009 and 2010. Someone can check this? 

I hope this can be useful,
Yuri Aoto




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