Transition moment closure tests for ethylene

Transition moment closure tests for ethylene

The completeness of a basis set for ethylene is examined relative to its ability to describe transition moments. The double zeta (Dunning contraction) plus polarization plus Rydberg Cartesian Gaussian set does much better for length than for velocity moments. An attempt is made to interpret the tran...

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Veröffentlicht in:International journal of quantum chemistry 1978-02, Vol.13 (2), p.161-168
Hauptverfasser: Martin, Richard L., McMurchie, Larry E., Davidson, Ernest R.
Format: Artikel
Sprache:eng
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Zusammenfassung:The completeness of a basis set for ethylene is examined relative to its ability to describe transition moments. The double zeta (Dunning contraction) plus polarization plus Rydberg Cartesian Gaussian set does much better for length than for velocity moments. An attempt is made to interpret the transition moment sums for the occupied orbitals.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.560130202