𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The extended Koopmans' theorem Fock operator

✍ Scribed by J. Mauricio O. Matos; Orville W. Day

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
915 KB
Volume
31
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

The extended Koopmans' theorem Fock oper
The extended Koopmans' theorem Fock operator and the generalized overlap amplitude one-electron operator
✍ Orville W. Day Jr. πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 740 KB

The wave function of a system may be expanded in terms of eigenfunctions of the N -1 electron Hamiltonian times one-particle functions known as generalized overlap amplitudes (GOAS). The one-electron operator whose eigenfunctions are the GOAS is presented, without using an energy-dependent term as i

Extended Koopmans' theorem and sudden io
Extended Koopmans' theorem and sudden ionization processes
✍ Barry T. Pickup πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 449 KB

Thhe ex.tendcd'Koopmans' theorem eiSenvalues of a correlnted ground state are shown to represent the ccntroids of groups of ionization processes in the sudden limit. Lowest order rehxstion effects are nbscnt.

Orbital energies and Koopmans' theorem i
Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theory
✍ J.L. Dodds; R. McWeeny πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 455 KB

In (restricted) open-shell Hartree-Fock theory, the ebenvalues of the effective hamiltonian do not have the &al significance as negative jonization potentials (Koopmans' theorem). By defii orbital energies in terms of certain en-. ergyexpectation values, it is possible to obtain analogues of Koopman

Extended Koopmans' theorem: Approximate
Extended Koopmans' theorem: Approximate ionization energies from MCSCF wave functions
✍ Robert C. Morrison; Guanghua Liu πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 667 KB

## Abstract The extended Koopmans' theorem has been implemented using multiconfigurational self‐consistent field wave functions calculated with the GAMESS, HONDO, and SIRIUS programs. The results of illustrative calculations are presented for the molecules HF, H~2~O, NH~3~, CH~4~, N~2~, CO, HNC, HC