Time-dependent perturbation calculation for the doubly excited states in two-electron systems
β Scribed by D. Ray; B. Kundu; P.K. Mukjerjee; K. Ohtsuki; Kimio Ohno
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 427 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0375-9601
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π SIMILAR VOLUMES
The time-dependent variation perturbation theory TDVPT was applied to estimate separately the effect of radial and angular correlations in the doubly excited states of two-electron systems. Test calculations were performed for the transitions 2 1 e 2 1 e y 2 1 e 2 1 e Ε½ . q 2q 1 s : S Βͺ 2 s : S fo
An expression ior the transition matrix element between excited states is given in terms of the solutions to the time-dependent Ha-tree-Fock eigenvalue ditierendal equations. Some dipc4e oscillator saengths and transirioo moments are evaluated for members of the helium isoelectronic sequence.
The problem of determining SCF wave functions for excited electronic states is examined for singlet states of two-electron systems using a Lowdin natural orbital transformation of the full CI wave function. This analysis facilitates the comparison of various SCF methods with one another. The distrib
## Abstract Timeβdependent density functional (TDβDFT) and perturbation theoryβbased outer valence Green functions (OVGF) methods have been tested for calculations of excitation energies for a set of radicals, molecules, and model clusters simulating points defects in silica. The results show that