[molpro-user] making start command valid in optg

Jacky LIEVIN jlievin at ulb.ac.be
Sun Nov 20 11:30:11 GMT 2011

Dear Valérie,

I recently reported a similar problem with optg. I was using a procedure, but I also tried with "startcmd" and got the same problem (see my mail to the mailing list of november 9).
I found that the problem don't occured with molpro2006, so if you still have an old version running, this could temporarily help you ... 
I didn't get any comment on what may happens with the latest versions...

Best wishes


Le 18 nov. 2011 à 16:22, Valérie Vallet a écrit :

> Dear MOLPRO users,
> We are trying to run an IRC path at the CASSCF level, and we are facing a case where the automatic CASSCF calculation that uses previous CASSCF orbitals along the reaction coordinate converges to the wrong energy, that is an energy higher than the that one would obtain with a single point calculation using Hartree-Fock orbitals. 
> We thus would like to force the CASSCF to use HF orbitals instead at each geometry steps. However, it seems that the optg keyword ignores "start" commands in the MCSCF step. Is there an option that allows us to force optg to read "start" instructions?
> Thanks a lot for your help,
> Valérie Vallet
> ---
> Valérie Vallet
> Research assistant
> Laboratoire PhLAM, CNRS UMR 8523
> Université des Sciences et Technologies de Lille
> Bât P5
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> Tel: +33 3 2033 5985
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> E-mail: valerie.vallet at univ-lille1.fr
> http://www.phlam.univ-lille1.fr/pub/f/themas/pcmt/
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Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Tel: +32-2-650 4089
Fax: +32-2-650 4232

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