Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418330 | Journal of Molecular Structure: THEOCHEM | 2006 | 10 Pages |
Abstract
The coupled cluster on singles and doubles (CCSD), with eventually perturbative account of the triples (CCSD(T)), method can be expressed as a self-consistently dressed configuration interaction (CI) matrix restricted to singly and doubly excited configurations. Several dressings are conceivable. The present paper defines a dressing of mono- and bi-electronic integrals for the ground state calculation. These dressed integrals may be used in a further step to define dressed SDCI matrices, which should provide accurate excited state energies. By the way one suggests a procedure, which would avoid the N7 (N being the basis set size) bottleneck of the CCSD(T) method.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jean-Louis Heully, Jean-Paul Malrieu,