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Schrodinger equation size-consistent methods

The improvements within the hierarchy of A -electron models is probably a more complicated task. There are a couple of quantum-chemistry theories that allow us to approach the exact Schrodinger equation systematically. Among them the coupled-cluster (CC) method represents probably the most successful approach. It can be applied to relatively large systems and the theory is both size-extensive and size-consistent. So far the only way to approach the exact Schrodinger equation, within the hierarchy of the A -electron models (following the horizontal axis on Figure 1), is the systematic extension of the excitation level. In CC theory there is a series of models that refer to the way the cluster operator is truncated (CCS, CCSD, CCSDT, CCSDTQ and so on). In the limit of the untruncated cluster operator the CC wave function becomes equivalent with full Cl, which is the exact solution of the Schrodinger equation within a particular basis set. The truncation level indicates, in some sense, the accuracy of the model which is almost always limited by the available computational resources. [Pg.5]


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See also in sourсe #XX -- [ Pg.108 , Pg.109 , Pg.110 , Pg.111 , Pg.112 ]




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