On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms |
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Authors: | Emilio San-Fabián José Pérez-Jordá Federico Moscardó |
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Affiliation: | (1) Departmento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain |
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Abstract: | Summary The correlation energy of two- and four-isoelectronic series, a representative example for which the existing spin-density functionals fails, is calculated using the Colle and Salvetti method, considering mono- and multideterminantal wave functions. The results are in agreement with experimental data, and show the potentiality of this method when it is applied to wave functions including the most relevant configurational features. Also, results for the ionization energies and electron affinities of first- and second-row atoms are reported. |
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Keywords: | Correlation energy Functional density Correlation factor Ionization energies Electron affinities |
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