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Quantum Chemistry: Restricted Hartree-Fock SCF Calculations Using Microsoft Excel
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Abstract
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.
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Computational ChemistryCiting Articles
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This article has been cited by 1 ACS Journal articles (1 most recent appear below).
Improving Chemistry Education by Offering Salient Technology Training to Preservice Teachers. A Graduate-Level Course on Using Software To Teach Chemistry
Daniel C. TofanJournal of Chemical Education2009 86 (9), 1060Improving Chemistry Education by Offering Salient Technology Training to Preservice Teachers. A Graduate-Level Course on Using Software To Teach Chemistry
Daniel C. TofanJournal of Chemical Education2009 86 (9), 1060This paper describes an upper-level undergraduate and graduate-level course on computers in chemical education that was developed and offered for the first time in Fall 2007. The course provides future chemistry teachers with exposure to current software ...
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- Received: August 03, 2009
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