Abstract
Application of the concept of relaxed, first-order density matrices to electron propagator theory provides a measure of molecular similarity between a reference N-electron Hartree—Fock wavefunction and a correlated final state with N−1 electrons. Illustrative calculations on N 2 and HNO show how the similarity index, computed for various cationic final states, measures their non-Koopmans character. The similarity index provides a description that is complementary to that obtained from Koopmans' defects, Feynman—Dyson amplitudes and pole strengths.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
