Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.The basic calculation, the first diagram in Figure 4.11, for the 2s orbital energy has not returned a value close to the exact ... Modify the links in this worksheet to collect the overlap and Fock matrix data for the direct diagonalization of the Fock anbsp;...

Title | : | Computational Quantum Chemistry |

Author | : | Charles M. Quinn |

Publisher | : | Academic Press - 2002-02-28 |

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