Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577649 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
Using a new general-order determinant-based program, we construct compact configuration interaction and coupled-cluster wave functions by selecting the most important configurations, by weight, from a full configuration interaction or full coupled-cluster wave function. Our results show that for the symmetric dissociation of water, chemical accuracy can be achieved across the surface with â¼2% of the full coupled-cluster expansion compared to â¼10% of the full configuration interaction expansion.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Micah L. Abrams, C. David Sherrill,