[molpro-user] making start command valid in optg

Valérie Vallet valerie.vallet at univ-lille1.fr
Fri Nov 18 15:22:07 GMT 2011

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
F-59655 Villeneuve d'Ascq, France
Tel: +33 3 2033 5985
Fax: +33 3 2033 7020
E-mail: valerie.vallet at univ-lille1.fr

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