CaltechAUTHORS
Published August 15, 1994 | Version Published
Journal Article Open

Pseudospectral contracted configuration interaction from a generalized valence bond reference

Creators

  • 1. ROR icon Columbia University
  • 2. ROR icon Schrodinger (United States)
  • 3. ROR icon California Institute of Technology

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.

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.

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Identifiers

Eprint ID
76295
Resolver ID
CaltechAUTHORS:20170408-170901394

Funding

NSF
NIH
2 R44 GM46160-02

Dates

Created
2017-05-24
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Updated
2021-11-15
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