On the use of perturbation theory correc
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P. J. A. Ruttink; M. M. M. Van Schaik
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Article
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1985
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John Wiley and Sons
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English
โ 502 KB
If numerical configuration selection procedures are used in MRDCI calculations, the full MRDCI energy may be estimated by adding energy corrections obtained by perturbation theory. Accurate results may then be obtained by including all selected CFS in the zero-order function instead of only the refe