[molpro-user] Mrci with reduced space following casscf

Michael Nix M.G.Nix at leeds.ac.uk
Mon Mar 19 19:51:27 GMT 2012

Dear all,

Does anyone know how to perform a casscf with say (10,10) configuration, followed by an mrci using the casscf wavefunction and orbitals, but only correlating a limited selection of the electrons?  I would like to use only a 6,6 space for the ci reference space, but with the full casscf wavefunction. Is this possible? My current efforts result in a new casscf 6,6 being performed by the ci program, resulting in a much worse reference wavefunction, which is not useful!

Many thanks,

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