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Dissociation of the fluorine molecule: CASCCSD method and other many‐particle models
Author(s) -
Ivanov Vladimir V.,
Adamowicz Ludwik,
Lyakh Dmitry I.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21113
Subject(s) - dissociation (chemistry) , molecule , chemistry , fluorine , computational chemistry , organic chemistry
The recently developed CAS( n,m )CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F 2 . 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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006