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Chemistry - Theoretical and Computational Chemistry | Computational Chemistry ( Miscellaneous)

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Lewars, Errol G.

1st Edition published by Kluwer Academic Publishers in 2003.

2nd ed. 2011, XVI, 664 p.

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Highlights of the Book 

  • Systematic Presentation: The topics presented in this title follow the order: 1) perspective & brief overview for the reader, 2) details of the subject, 3) strengths and weaknesses of the methods treated showing potential users the possibilities and pitfalls, 4) summary of the chapter, emphasizing the main points.
  • Key concepts are placed in context with brief accounts of their historical backgrounds and with biographical footnotes of leading scientists.
  • The fundamental theoretical framework of computational chemistry is presented with the aid of clarifying, illustrative calculations.
  • Significant developments since 2003, up to the end of 2009, have been taken into account.
  • Several topics not included in the 1st edition (such as solvation effects, how to do CASSCF calculations, and transition elements) have been added.
  • Questions have been included at the end of chapters to test the reader's understanding. Answers to the more challenging questions, some of which do not have straightforward solutions, are suggested at the end of the book.
  • Numerous literature references enable the reader to check the basis of all key statements and to delve more deeply. This makes the book useful not only as a textbook, but also as a reference work.

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