next up previous contents index
Next: A Variational Coupled-Cluster Theory? Up: Formal Coupled-Cluster Theory Previous: Construction of the General

Truncation of the CC Equations

Recall that the exponentiated operator  may be expanded as

equation664

Inserting this into the energy equation (3.7) we obtain

equation673

which becomes, after distributing terms

equation683

  Note that tex2html_wrap_inline8101 is at most a two-particle operator and that tex2html_wrap_inline8085 is at least a one-particle excitation operator. Then, assuming that the reference wavefunction is a Slater determinant constructed from a single-particle basis, Slater's rules  state that matrix elements of the Hamiltonian between determinants that differ by more than two single-particle states (i.e. spin orbitals) are zero. Thus, the fourth term on the LHS of the above equation contains, at the least, three-fold excitations. Thus, that matrix element (and all higher-order elements) necessarily vanish. The energy equation then becomes

equation707

This is the natural truncation of the CC energy equation (an analogous phenomenon occurs for the amplitude equations (3.8)). This truncation depends only on the form of tex2html_wrap_inline8101 and not on that of tex2html_wrap_inline8085 or on the number of electrons, and, therefore, is exact even if tex2html_wrap_inline8085 is truncated to a particular excitation level.



Emilio San Fabian
Mon Feb 5 10:35:31 WET 2001