Generalized brillouin theorem multiconfiguration method for excited states |
| |
| Authors: | T. C. Chang W. H. E. Schwarz |
| |
| Affiliation: | (1) Theoretische Chemie der Universität Bonn und der Gesamthochschule Siegen, Wegelerstr. 12, D-5300 Bonn, Federal Republic of Germany;(2) Present address: Dept. of Chemistry, University, Tainan, Taiwan, China |
| |
| Abstract: | The Generalized Brillouin Theorem Multiconfiguration Method (GBT-MC) of Grein and Chang is extended and applied to the calculation of excited states. Orthogonality constraints to lower states as well as second-order interaction effects of states lying close together have been taken into account. In this way quadratic convergence can be guaranteed. Difficulties with coupling coefficients and Lagrangian multipliers of SCF methods can be circumvented. Test calculations have been performed on valence electron excited states of C, H2O, and CH2O, and on core excited states of Li. |
| |
| Keywords: | MC method Excited states core hole states Carbon Lithium Water Formaldehyde |
| 本文献已被 SpringerLink 等数据库收录！ |
|
