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  Home > JCE Print > Journal of Chemical Education > Issues > 1997  > August  >
Information • Textbooks • Media • Resources
JCE Software
Enriching Quantum Chemistry with Mathcad (Program for Mac OS-Compatible Computers: J. Chem. Educ. Software Vol. 9C, No. 1)
Frank Rioux
Department of Chemistry, Saint JohnÕs University, Collegeville, MN 56321
Cover
August 1997
Vol. 74 No. 8
p. 1016
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 SchršdingerÕs 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

Full Text Article

More Information
*  Citation
 Rioux, Frank. J. Chem. Educ. 1997 74 1016.
*  Keywords
 Quantum Chemistry, Computer Assisted Instruction
*  History
 Created:
Last Updated:		 July 28, 1999
June 23, 2005
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