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Bonding, Structure and Solid-State Chemistry$
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Mark Ladd

Print publication date: 2016

Print ISBN-13: 9780198729945

Published to Oxford Scholarship Online: May 2016

DOI: 10.1093/acprof:oso/9780198729945.001.0001

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Computer-Aided Chemistry

Computer-Aided Chemistry

(p.373) 7 Computer-Aided Chemistry
Bonding, Structure and Solid-State Chemistry

Mark Ladd

Oxford University Press

This chapter introduces the various programs that have been devised to accompany the text, using both Python and Fortran programs, some of which are interactive. The topics that are programmed and discussed include inter alia graphing, contouring, HMO calculations, Madelung constants, linear least squares, matrix operations, radial and angular wavefunctions, quadrature and roots of polynomials. In many cases, example data sets are provided in order to ensure correct working of the programs.

Keywords:   Graphing, contouring, least squares, Madelung constants, wavefunctions, quadrature, roots of polynomials, Lennard-Jones potential, electron-in-a-box, wave packets

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