期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 23, 页码 4728-4741出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b822910d
关键词
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资金
- U.S. National Science Foundation [CHE-0749868]
- J. C. Bose National Fellowship
- Honorary Professorship of the JNCASR (Bangalore)
A partitioning scheme is applied to the state-specific Mukherjee multireference coupled cluster method to derive a companion perturbation theory (Mk-MRPT2). A production-level implementation of Mk-MRPT2 is reported. The effectiveness of the Mk-MRPT2 method is demonstrated by application to the classic F-2 dissociation problem and the lowest-lying electronic states of meta-benzyne, including computations with up to 766 atomic orbitals. We show that Mk-MRPT2 theory is particularly useful in multireference focal point extrapolations to determine ab initio limits.
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