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

[Peter Knowles]

Yes, it is possible to switch this off:
{mcscf;noextra}
See 2012.1 manual section 19.6.4 http://www.molpro.net/info/current/doc/manual/node251.html
Peter
On 18 Jan 2013, at 10:17, Yurii Vlasov <vlasov.yura at gmail.com> wrote:

> 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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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html