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
Koopmans' theorem and virtual orbital energies in the general SCF theory
โ Scribed by W. G. Laidlaw; F. W. Birss
- Publisher
- Springer
- Year
- 1964
- Tongue
- English
- Weight
- 267 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
An efficient approximation in the multiconfigurational self-consistent field (MC SCF) method is presented for calculations on large systems. In this method, the orbitals are spanned by adequate orthonormal orbitals, such as Hartree-Fock orbitals, instead of by the entire set of basis functions, and
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn