Abstract
A new state-specific coupled-cluster method, the CASCCD, was developed. Algebraic expressions for the energy and amplitude equations were derived and represented with a diagrammatic technique. By performing numerical tests, it was proven that the method is capable of correctly describing the stretching process in systems which separate into open-shell fragments.
Original language | English (US) |
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Pages (from-to) | 9258-9268 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 112 |
Issue number | 21 |
DOIs | |
State | Published - 2000 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry