Quasi-Degenerate Second-Order Perturbation Theory for Occupation Restricted Multiple Active Space Self-Consistent Field Reference Functions

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2011-01-01
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Roskop, Luke
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Abstract

A multi-configuration quasi-degenerate second-order perturbation method based on the occupation restricted multiple active space (ORMAS-PT/ORMAS) reference wavefunction is presented. ORMAS gives one the ability to approximate a complete active space self-consistent field (CASSCF) wavefunction using only a subset of the configurations from the CASSCF space. The essential idea behind ORMAS-PT is to use the multi-reference Møller-Plesset formalism to correct the ORMAS reference energy. A computational scheme employing direct CI methodology is presented. Several tests are presented to demonstrate the performance of the ORMAS-PT method.

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The following article appeared in Journal of Chemical Physics 135 (2011): 044101, and may be found at doi:10.1063/1.3609756.

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Sat Jan 01 00:00:00 UTC 2011
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