Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory Peter; Daube-Witherspoon University of Paderborn

University of Paderborn

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Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory Peter; Daube-Witherspoon University of PaderbornComputational 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