[molpro-user] RS2 Reference Weights
Ollie Kirkby
o.kirkby at ucl.ac.uk
Tue Nov 8 16:48:37 GMT 2011
Hi,
I've recently started using Molpro for CASPT2 calculations using the rs2
module. In other packages it is possible to obtain the reference weights
of the CASSCF orbitals after perturbation, as an indicator of intruder
state problems. However, I cannot seem to find a way of obtaining this
information from the Molpro output.
Does anyone know how to obtain reference weights or a similar measure in
molpro?
Thanks,
Oliver Kirkby
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