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.
|Title of host publication||Atomic and Molecular Nonlinear Optics|
|Subtitle of host publication||Theory, Experiment and Computation. A Homage to the Pioneering work of Stanislaw Kielich (1925-1993)|
|Number of pages||9|
|Publication status||Published - May 1 2011|
All Science Journal Classification (ASJC) codes