On the use of corresponding orbitals in the calculation of nonorthogonal transition moments
Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations becom...
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Veröffentlicht in: | The Journal of chemical physics 1981-06, Vol.74 (12), p.6849-6856 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O+2 and OF are also presented. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.441093 |