Article ID Journal Published Year Pages File Type
9577649 Chemical Physics Letters 2005 4 Pages PDF
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 ∼2% of the full coupled-cluster expansion compared to ∼10% of the full configuration interaction expansion.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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