[molpro-user] RS2 Reference Weights

Ollie Kirkby o.kirkby at ucl.ac.uk
Tue Nov 8 16:48:37 GMT 2011


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 

Oliver Kirkby

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