Published January 15, 1985
| public
Journal Article
Interaction-optimized virtual orbitals: III. Single excitations
Abstract
Interaction-optimized virtual orbitals are presented for single excitations from a closed-shell reference function. Numerical calculations which use this type of virtual orbitals are presented for the interaction of boron trifluoride with carbon monoxide. The results of these calculations are consistent with the observations of a van der Waals complex in supersonic molecular beams.
Additional Information
© 1985 Elsevier Science Publishers B.V. Received 18 July 1983; in final form 13 August 1984. The authors acknowledge the support of the Donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this work. The authors also acknowledge David Beratan and Joseph Leonard for assistance with the calculations reported here. The STO-3G SCF wavefunctions were calculated by the GAUSSIAN 70 computer program. [41]. The SCF and CI wavefunctions constructed from the 4-31G basis set were calculated by the MOLECI computer program developed in our laboratories.Additional details
- Eprint ID
- 34006
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- CaltechAUTHORS:20120911-145121337
- American Chemical Society Petroleum Research Fund
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2012-09-11Created from EPrint's datestamp field
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2021-11-09Created from EPrint's last_modified field
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- Division of Geological and Planetary Sciences