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Molecular Modeling Reference

Quick Reference Guide to Computational Chemistry Acronyms, Methods, Parameters, Accuracy, and Software

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CHAMOT LABS, INC.
Chemical Research and Consulting


METHODS: Parameters & Basis Sets

Geometry OPTIMIZATION

TERMS: Acronyms & Definitions

SOFTWARE: Properties, Keywords, & Output

PARAMETERIZATIONS: by Element


NaCl unit cell

(Grain of Salt)

The information above has been collected from various published results, documentation, and personal experience. (Accuracies are averages of typical literature comparisons.) This list is updated as information comes to my attention and as time allows, but as rapidly as methods evolve (and companies merge), some info is no doubt out of date and/or incomplete. Consequently, these compilations are meant more as an aid to jog one's memory on keywords and capabilities, rather than as a complete and authoritative reference.

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3/97 Ernie Chamot / Chamot Labs / (630) 637-1559 / echamot@chamotlabs.com
Modified: Thu Nov 30 06:42:45 2000 GMT
Page accessed 21033 times since Sat Apr 17 06:32:50 1999 GMT