[molpro-user] CASSCF active space

[Hans-Joachim Werner]

you have 35 closed-shell (inactive) orbitals, which accommodate 70 electrons. So only 14 are left for the active space.
If the total number of electrons (84) is correct, the only way to get more active electrons is to reduce the
number of closed-shell orbitals.
Best regards
Joachim Werner

---
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de


> Am 18.01.2016 um 10:27 schrieb Aurélie Perveaux <aurelie.perveaux at u-psud.fr>:
> 
> Dear All,
> 
> I would like to perform a CAS(16,13).
> 
> However, in my following input I could not find the way to have more than 14 electron in my active space
> {mcscf
> start,2141.2
> closed,34,1
> occ,35,13
> wf,84,1,0;state,1
> orbital,2141.2
> }
> 
> I cannot find the way to have 2 electrons more in my active space without adding orbitals.
> Is someone can help me?
> 
> Thanks in advances
> Best Regards,
> 
> 	Aurélie PERVEAUX
> Laboratoire de Chimie Physique d'Orsay
> Doctorants
> 
> Bureau - Bâtiment 349 - Rue Michel Magat
> 91400 Orsay
> 
> 
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