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| | 18. Selected CI |
 | | Once the default/user-input reference configurations have been determined additional reference functions may be generated by applying multiple sets of creation-annihilation operators, permitting for instance, the ready specification of complete or restricted active spaces. |
 | | Finally, a uniform level of excitation from the current set of configurations into all orbitals may be applied, enabling, for instance, the simple creation of single or single+double excitation spaces from an MCSCF reference. |
 | | If orbitals 3 and 4 were initially doubly occupied, and orbitals 5 and 6 initially unoccupied, then the application of this set of operators four times in succession is sufficient to generate the four electron in four orbital complete active space. |
| www.emsl.pnl.gov /docs/nwchem/doc/user/node20.html (1449 words) |
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