The elongation methodology is extended towards description of excited states through the ab initio CIS expansions in regionally localized molecular orbital basis. The formalism and implementation of the elongation-CIS method are presented. The expected accuracy of the method in comparison to the conventional CIS approach is illustrated by the results of calculations for model systems.
|Number of pages||9|
|Journal||Journal of Computational Methods in Sciences and Engineering|
|Publication status||Published - Dec 1 2010|
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Computational Mathematics