Comparison of some multireference electronic structure methods in illustrative applications |
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| Authors: | SHEN Jun & LI ShuHua School of Chemistry Chemical Engineering Key Laboratory of Mesoscopic Chemistry of Ministry of Education |
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| Affiliation: | SHEN Jun & LI ShuHua* School of Chemistry , Chemical Engineering,Key Laboratory of Mesoscopic Chemistry of Ministry of Education,Institute of Theoretical , Computational Chemistry,Nanjing University,Nanjing 210093,China |
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| Abstract: | The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration interaction with single and double excitations (MR-CISD), MR-CISD with the Davidson correction (MR-CISD+Q), and the CASSCF-based block-correlated coupled cluster method (CAS-BCCC4) we developed recently are compared by applying them to study several different chemical problems involving computation... |
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| Keywords: | multireference block correlated coupled cluster CASPT2 MR-CISD |
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