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ERIC Number: EJ1003028
Record Type: Journal
Publication Date: 2012-Nov
Pages: 6
Abstractor: As Provided
Reference Count: 31
ISBN: N/A
ISSN: ISSN-0021-9584
On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple
Pye, Cory C.; Mercer, Colin J.
Journal of Chemical Education, v89 n11 p1405-1410 Nov 2012
The symbolic algebra program Maple and the spreadsheet Microsoft Excel were used in an attempt to reproduce the Gaussian fits to a Slater-type orbital, required to construct the popular STO-NG basis sets. The successes and pitfalls encountered in such an approach are chronicled. (Contains 1 table and 3 figures.)
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Evaluative
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A