Why Computational Chemistry?

there are many interesting problems that can be solved using this technology that cannot easily be solved using traditional methods
too tedious to solve problems using calculators
too dangerous and/or expensive to try to solve problems in the laboratory
problems are only solvable using mathematical techniques or models
establish a true marriage between mathematics, computing and science
The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that that the exact application of these laws leads to equations much too complicated to be solvable.
P.A.M. Dirac
1929

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