[molpro-user] symmetry contanimation and elimination of rotations (mcscf)

Yurii Vlasov vlasov.yura at gmail.com
Fri Jan 18 10:17:59 GMT 2013


Dear molpro Comunity,

I'm doing MCSCF calculations. In some cases I have a massage:
"?WARNING,ROTATION....ELIMINATED DUE TO SMALL DERIVATIVES"   or "SYMMETRY
CONTAMINATION HAS BEEN REMOVED"
So, I have a question, Is it possible to switch off this automated
elimination and removing? I have to see the impact on the energy.  Because,
when I have such messages I have an inconsistency in my calculations.

Could anyone make an advise?

Best regards, Yuri
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