Restricted-Open-Shell G4(MP2)-Type Procedures
نویسندگان
چکیده
منابع مشابه
Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method.
The recently developed restricted open-shell, size extensive, left eigenstate, completely renormalized (CR), coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as ROCCL, is compared with the unrestricted CCSD(T) [UCCSD(T)] and multireference second-order perturbation theory (MRMP2) methods to assess the accuracy ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2016
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.6b09361