Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density

The Journal of Chemical Physics

Volumn 62, Issue 2, 1975, Pages 549-554

  Morrell, Marilyn M ^a   Parr, Robert G ^a,b   Levy, Mel ^a,b  

^a JOHNS HOPKINS UNIVERSITY   (United States)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001367462     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.430509     Document Type: Article

References (17)

1. In response to a letter from RGP to several people, dated 29 March 1974, citing our main results, Dr. Darwin Smith kindly immediately informed us of the unpublished work by Dr. O. W. Day, Jr. and himself on ionization potentials.
2. Natural Transition Orbitals and Rowe’s Equations of Motion,” Int. J. Quantum Chem. (to be published)
3. An Extension of Koopmans’ Theorem I. Formalism” (unpublished)
4. D. W. Smith, and R. C. Morrison, “An Extension of Koopmans’ Theorem II. Accurate Ionization Energies from Correlation Wavefunctions for Closed-Shell Atoms” (unpublished).
5. In this connection, also see Ref. 4(c) and
6. For some examples of the method, see
7. See, for instance
8. Additional computations may be found in: Marilyn M. Morrell, Doctoral dissertation, The Johns Hopkins University
9. We thank the referee for help at this point in the argument.