Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics /
Errol G. Lewars.
- 2nd ed.
- Dordrecht [Netherlands] ; London ; New York : Springer, c2011.
- xvi, 664 p. : ill. (some col.) ; 24 cm.
Includes bibliographical references and index.
An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.