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#1 2018-03-15 14:57:51
- SebastianS
- Member
- From: San-Sebastian (Spain
- Registered: 2018-03-15
- Posts: 2
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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