[molpro-user] caculation of State-Average CASSCF with different irreducibile representation?

Alexander Mitrushchenkov Alexander.Mitrushchenkov at u-pem.fr
Tue Sep 26 09:24:57 CEST 2017


You can also specify the largest common set, and then use 
per-symmetry/per-state orbital occupation restrictions. The drawback is 
that calculation will most probably become heavier. Also, in general, it 
is not a good idea to use other than full CASSCF space as this often 
leads to convergence problem/unphysical results.



Le 25/09/2017 à 04:26, der Anbeter des Geistes a écrit :
> Dear Molpro user's
> How to set different {occ,cloesd,wf} option in one State-Average 
> calculation,becasue of the states with different irreducible 
> representation?
> Thanks!
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Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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