Abstract
It is demonstrated that the inclusion of the L1-norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of approximation of the CC model. By using L1-regularised CC theories (L1-CCD, L1-CCSD), the importance of different excited configurations is investigated. The examples of the application of the L1-regularised CC method shown include both the nonempirical and semiempirical levels of the CC theory.
Original language | English (US) |
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Pages (from-to) | 2892-2902 |
Number of pages | 11 |
Journal | Molecular Physics |
Volume | 115 |
Issue number | 21-22 |
DOIs | |
State | Published - Nov 17 2017 |
Keywords
- L-regularisation
- coupled-cluster theory
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry