CASSCF virial ratio?

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Posted by Andy Kerridge on February 22, 2013 at 18:08:40:

Dear all,

Could anyone tell me how to obtain the virial ratio from a CASSCF calculated wavefunction in MOLCAS? There is an energy breakdown in the SCF module and the virial ratio is explicitly given, but I can only find total energies given in the RASSCF module. Any help would be appreciated.

Thanks,

Andy

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