[molpro-user] MRCI closed shell orbitals - input vs. output

Dr Seth OLSEN s.olsen1 at uq.edu.au
Tue Mar 15 09:03:57 GMT 2005

Hi Molpro-Users,

I have a question regarding the output of multireference CI in molpro.  Is the output listing of the number of 'closed-shell' orbitals different from the value that is input?  It seems that the input number is inclusive of 'core' orbitals, but the output listing is the number of non-core closed-shell orbitals i.e. the difference between the core and the lower bound of the active space.  Is this correct?




Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


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