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Pseudospectral contracted configuration interaction from a generalized valence bond reference

Murphy, Robert B. and Friesner, Richard A. and Ringnalda, Murco N. and Goddard, William A., III (1994) Pseudospectral contracted configuration interaction from a generalized valence bond reference. Journal of Chemical Physics, 101 (4). pp. 2986-2994. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170408-170901394

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Abstract

A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multiconfiguration self‐consistent‐field calculations on large molecules.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.467611DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1994 American Institute of Physics. (Received 28 March 1994; accepted 29 April 1994) This research was supported by grants from NSF and NIH. M. N. R. thanks NIH for SBIR Grant No. 2 R44 GM46160-02.
Funders:
Funding AgencyGrant Number
NSFUNSPECIFIED
NIH2 R44 GM46160-02
Issue or Number:4
Record Number:CaltechAUTHORS:20170408-170901394
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170408-170901394
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76295
Collection:CaltechAUTHORS
Deposited By: 1Science Import
Deposited On:24 May 2017 21:48
Last Modified:03 Oct 2019 16:59

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