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A fully relaxed extended coupled-cluster approach for molecular properties
- Source :
-
Chemical Physics Letters . Nov2004, Vol. 398 Issue 1-3, p194-200. 7p. - Publication Year :
- 2004
-
Abstract
- A fully relaxed analytic extended coupled cluster response method is presented for molecular properties. The inclusion of orbital relaxation in extended coupled cluster method is expected to improve molecular properties away from equilibrium. A fully relaxed model of extended coupled cluster method is tested using hydrogen fluoride and boron hydride at various geometries. [Copyright &y& Elsevier]
- Subjects :
- *MOLECULES
*CLUSTER analysis (Statistics)
*BORANES
*EQUILIBRIUM
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 398
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 14716934
- Full Text :
- https://doi.org/10.1016/j.cplett.2004.09.054