Chem 380.37 Lecture Notes 2

Gaussian software package first developed by poples

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Unformatted text preview: lization • affordable fast processors • cheap memory and hard drives • high ­speed networking 1990s to Present  ­ Explosion of Computational Chemistry • Introduction of less expensive UNIX ­based workstations brought affordable means of performing simulations. • Development of widely available commercial software packages brought computing to the desktop for many chemists. 1990s to Present  ­ Explosion of Computational Chemistry • John Pople  ­ 1998 Nobel Prize – for his work in computational chemistry (shared with Walter Kohn). • Gaussian software package – first developed by Pople’s group in 1970, widely used by researchers for molecular calculations. 1990s: State ­of ­the ­art Calculations • Crambin (small plant protein) • 642 atoms • In 1998, 100 days of computer time required for a quantum calculation of crambin (on a DEC Alpha workstation) • good...
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