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#1 2018-03-15 14:57:51

SebastianS
Member
Registered: 2018-03-15
Posts: 1

Energy components in CASSCF

Dear All,

Is it possible to obtain the energy components (such as kinetic energy, electron-nuclei and electron-electron potential energies) of the total CASSCF energy in MOLCAS? Or is it not possible due to some methodological aspects of CASSCF itself?

Kind regards,
Sebastian

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