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Quantum mechanics, introduction computational chemistry

I have assumed that the reader has no prior knowledge of concepts specific to computational chemistry, but has a working understanding of introductory quantum mechanics and elementary mathematics, especially linear algebra, vector, differential and integral calculus. The following features specific to chemistry are used in the present book without further introduction. Adequate descriptions may be found in a number of quantum chemistry textbooks (J. P. Lowe, Quantum Chemistry, Academic Press, 1993 1. N. Levine, Quantum Chemistry, Prentice Hall, 1992 P. W. Atkins, Molecular Quantum Mechanics, Oxford University Press, 1983). [Pg.444]

In my opinion, the last qualitative change in theoretical chemistry corresponds to the introduction of computers in chemistry. A conventional date for the beginning of this last period may be indicated in the Boulder Conference of 1959 [2], i.e. more than thirty years ago. The use of more and more large and efficient computers has shifted the attention of theoretical chemists to an extensive use of quantum mechanical calculations. [Pg.2]


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