Do average the OPDM over several roots in order to obtain a state-average one-particle density matrix? This density matrix can be diagonalized to obtain the CI natural orbitals. Type: boolean Default: false
Do average the OPDM over several roots in order to obtain a state-average one-particle density matrix? This density matrix can be diagonalized to obtain the CI natural orbitals.
OPDM
OPDM_KE
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