Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Optimized-orbital coupled-cluster effect

Before proceeding to open-shell theory, it is worth noting that CCSD properly treats the nondynamical effects that are missing in a single-determinant reference function, which were discussed in section 12.1. This is because the coupled-cluster wave function is an infinite-order expansion to the given excitation level the coefficients of the determinants that complete the reference expansion and all the excitations from these are included and optimized in the coupled-cluster wave function. Also, the presence of single excitations accounts for the orbital relaxation that would correct the distortion of the reference determinant. [Pg.218]


See other pages where Optimized-orbital coupled-cluster effect is mentioned: [Pg.76]    [Pg.201]    [Pg.2]    [Pg.225]    [Pg.128]    [Pg.409]    [Pg.192]    [Pg.181]    [Pg.219]    [Pg.201]    [Pg.242]    [Pg.393]    [Pg.274]    [Pg.651]    [Pg.320]    [Pg.494]    [Pg.347]    [Pg.370]    [Pg.330]    [Pg.7]    [Pg.394]    [Pg.33]    [Pg.278]   
See also in sourсe #XX -- [ Pg.129 , Pg.130 , Pg.131 , Pg.132 , Pg.133 ]




SEARCH



Cluster coupled

Clustering effect

Coupling 3/, orbital effects

Coupling optimization

Effective coupling

Optimization effectiveness

Orbit coupling

Orbital effects

© 2024 chempedia.info