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
Hauptverfasser: Lengsfield, Byron H., Jafri, Jawed A., Phillips, Donald H., Bauschlicher, Charles W.
Format: Artikel
Sprache:eng
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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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.441093