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Interaction-optimized virtual orbitals: III. Single excitations

Luken, William L. and Seiders, Barbara A. B. and Blake, Geoffrey A. (1985) Interaction-optimized virtual orbitals: III. Single excitations. Chemical Physics, 92 (2-3). pp. 255-262. ISSN 0301-0104. doi:10.1016/0301-0104(85)85021-7.

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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.

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Blake, Geoffrey A.0000-0003-0787-1610
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.
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American Chemical Society Petroleum Research FundUNSPECIFIED
Issue or Number:2-3
Record Number:CaltechAUTHORS:20120911-145121337
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Official Citation:William L. Luken, Barbara A.B. Seiders, Geoffrey A. Blake, Interaction-optimized virtual orbitals: III. Single excitations, Chemical Physics, Volume 92, Issues 2–3, 15 January 1985, Pages 255-262, ISSN 0301-0104, 10.1016/0301-0104(85)85021-7. (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:34006
Deposited By: Ruth Sustaita
Deposited On:11 Sep 2012 22:08
Last Modified:09 Nov 2021 23:05

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