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http://hdl.handle.net/10553/49472
| Title: | A new extended Hartree-Fock function: The omega function. II. Correlation analysis and numerical applications | Authors: | Doreste-Suarez, L. Smeyers, Y. G. Delgado-Barrio, G. Martin-Gonzalez, J. M. Ruiz-Egea, E. |
UNESCO Clasification: | 2206 Física molecular | Issue Date: | 1985 | Publisher: | 0166-1280 | Journal: | Journal of Molecular Structure: THEOCHEM | Abstract: | The omega function for singlet states is defined as a linear combination of 2n slater determinants, where n is the number of electron pairs. This wavefunction is analyzed. The energy value and the first and second density matrix for Beryllium are determined, and the results are compared with those obtained by using other Hartree-Fock models. It is found that the omega function introduce a significant part of the correlation energy. | URI: | http://hdl.handle.net/10553/49472 | ISSN: | 0166-1280 | DOI: | 10.1016/0166-1280(85)85137-X | Source: | Journal of Molecular Structure: THEOCHEM [ISSN 0166-1280], v. 120, p. 437-441 |
| Appears in Collections: | Artículos |
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