On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple

• Cory C. Pye ^[1] ; Colin J. Mercer ^[1]
  1. [1] Saint Mary's University

     Saint Mary's University

     Canadá

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 89, Nº 11, 2012, págs. 1405-1410
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • 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.