Abstract
The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.
Original language | English (US) |
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Pages (from-to) | 2875-2880 |
Number of pages | 6 |
Journal | International Journal of Quantum Chemistry |
Volume | 106 |
Issue number | 14 |
DOIs | |
State | Published - Nov 15 2006 |
Keywords
- Bond dissociation
- Coupled-cluster method
- Multi-refrence theory
- Potential energy surface (PES)
- State-specific approach
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry