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Bond breaking self-consistent field methods

Abstract The block correlated coupled cluster method, with the complete active-space self-consistent-field reference function (CAS-BCCC), has been applied to investigate the bond-breaking potential energy surfaces (PESs) for a C—C bond in two alkanes (ethane and 2,3-dimethyl-butane) and a C=C bond in two alkenes (ethylene and 2,3-dimethyl-2-butene). The results are compared with those from other multireference methods (CASPT2, MR-CISD, and MR-CISD+Q). It is demonstrated that the CAS-BCCC method can provide more accurate PESs for C—C bond-breaking PESs than CASPT2 and MR-CISD. The overall performance of CAS-BCCC is shown to be comparable to that of MR-CISD-pQ for systems under study. [Pg.241]

See other pages where Bond breaking self-consistent field methods is mentioned: [Pg.157]    [Pg.108]    [Pg.14]    [Pg.83]    [Pg.15]    [Pg.368]    [Pg.20]    [Pg.83]    [Pg.466]    [Pg.132]    [Pg.241]    [Pg.50]    [Pg.74]    [Pg.12]    [Pg.46]    [Pg.28]    [Pg.324]    [Pg.389]    [Pg.36]    [Pg.212]    [Pg.97]   
See also in sourсe #XX -- [ Pg.46 , Pg.47 , Pg.53 ]

See also in sourсe #XX -- [ Pg.46 , Pg.47 , Pg.53 ]



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Self-consistent method

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