Tech Report
Enriching Quantum Chemistry with Mathcad (Program for Mac OS-Compatible Computers: J. Chem. Educ. Software Vol. 9C, No. 1)
Department of Chemistry, Saint John’s University, Collegeville, MN 56321
J. Chem. Educ., 1997, 74 (8), p 1016
DOI: 10.1021/ed074p1016
Publication Date (Web): August 1, 1997
Abstract
Enriching Quantum Chemistry with Mathcad (for Macintosh) includes Mathcad documents in the following areas: Routine problem solving and units management Linear, nonlinear, and polynomial regression analysis Numerical solutions for Schrödinger’s equation The variational method Huckel molecular orbital theory Semi-empirical MO calculation on hydrogen fluoride A really simple SCF calculation Spectroscopic transitions for an electron in a 1-D box Finding roots
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Physical ChemistryKeywords (Feature):
JCE SoftwareKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Quantum ChemistryView: Hi-Res PDF | PDF w/ Links
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- Received: August 03, 2009
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