Quantum Chemistry: Restricted Hartree-Fock SCF Calculations Using Microsoft Excel.

• Autores: Taylor R. Page, Cortney A. Boots, Mark A. Freitag
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 85, Nº 1, 2008, pág. 159
• Idioma: inglés
• Enlaces
  • Texto completo
• Resumen

  • Programs that facilitate ab initio calculations can relegate the underlying SCF procedure (usually coupled with contracted Gaussian atomic orbital basis sets) to a �black box.� This paper attempts to rectify this situation with a spreadsheet that contains all the essential elements of far more complicated ab initio calculations, but on the simplest possible molecular system.