Application of perturbation theory in large configuration interaction calculations |
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Authors: | P.J. Fortune Bruce J. Rosenberg |
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Affiliation: | Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA |
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Abstract: | Rayleigh-Schrödinger perturbation theory has been applied through fifth order in the energy, to the problem of estimating the roots of the secular equation in large configuration interaction calculations. The NO2+, O3 and H2O molecules are used as test cases, with accuracy as good as 0.01 eV, with appropriate choice of zero order problem. |
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