Computational Chemistry Using the PC

Computational Chemistry Using the PC, 9780471428008 (0471428000), John Wiley & Sons, 2003

It is a truism (cliche?) that microcomputers have become more powerful on an almost exponential curve since their advent more than 30 years ago. Molecular orbital calculations that I ran on a supercomputer a decade ago now run on a fast desktop microcomputer available at a modest price in any popular electronics store or by mail order catalog. With this has come a comparable increase in software sophistication.

There is a splendid democratization implied by mass-market computers. One does not have to work at one of the world’s select universities or research institutes to do world class research. Your research equipment now consists of an off-theshelf microcomputer and your imagination.

At the first edition of this book, in 1990, I made the extravigant claim that ‘‘a quite respectable academic program in chemical microcomputing can be started for about $1000 per student’’. The degree of difficulty of the problems we solve has increased immeasurably since then but the price of starting a good teaching lab is probably about half of what it was. To equip a workstation for two students, one needs a microcomputer connected to the internet, a BASIC interpreter and a beginner’s bundle of freeware which should include the utility programs suggested with this book, a Huckel Molecular Orbital program, TINKER, MOPAC, and GAMESS.

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