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Relationship to Configuration Interaction

 

  At the moment we will place this section into an appendix, although later we will include it in a section on realtionships with other methods. The equations given here are the standard approach to the relationship between CI and CC theory, but I have never found them to be particularly satisfying or enlightening.

The configuration interaction (CI) expansion may be written using a linear ansatz[44] 

equation7334

where

  eqnarray7337

Since both CI and CC must give the exact answer in the limit,

equation7353

If we expand the CI equations (B.2) and equate these with the CC equations (to orders of excitations) we find:

equation7358

equation7362

and

equation7368

In general,

equation7379

where the tex2html_wrap_inline8369 summations are over positive intgers. That is, all CI excitation (even higher order excitations) include low-order cluster operators. tex2html_wrap_inline8371 serves as an example. Even if the cluster operator were truncated at tex2html_wrap_inline8373 , contributions to all possible CI excitation operators would still be included. It should be understood that although a non-linear ansatz is used to construct the cluster operators, the resulting wavefunction is still a linear combination of Slater determinants, just as in the CI method.  



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