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Tables Of Gaussian-Type Orbital Basis FunctionsNASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.
Document ID
19920000593
Acquisition Source
Legacy CDMS
Document Type
Other - NASA Tech Brief
Authors
Partridge, Harry (NASA Ames Research Center, Moffett Field, CA.)
Date Acquired
August 15, 2013
Publication Date
October 1, 1992
Publication Information
Publication: NASA Tech Briefs
Volume: 16
Issue: 10
ISSN: 0145-319X
Subject Category
Physical Sciences
Report/Patent Number
ARC-12647
Accession Number
92B10593
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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