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On the evaluation of derivatives of Gaussian integralsWe show that by a suitable change of variables, the derivatives of molecular integrals over Gaussian-type functions required for analytic energy derivatives can be evaluated with significantly less computational effort than current formulations. The reduction in effort increases with the order of differentiation.
Document ID
19930002665
Acquisition Source
Legacy CDMS
Document Type
Other
Authors
Helgaker, Trygve (Oslo Univ. Norway)
Taylor, Peter R. (Eloret Corp. Palo Alto, CA., United States)
Date Acquired
September 6, 2013
Publication Date
May 7, 1992
Publication Information
Publication: Eloret Corp., Theoretical Research Program to Study Chemical Reactions in AOTV Bow Shock Tubes
Subject Category
Atomic And Molecular Physics
Accession Number
93N11853
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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