Electron localizability indicators ELI and ELIA : the case of highly correlated wavefunctions for the argon atom
Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 8 vom: 15. Juni, Seite 1198-207 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case |
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| Beschreibung: | Date Completed 03.06.2008 Date Revised 16.04.2008 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |