Documents

This page contains several documents relating to computational chemistry. The following documents are available:

Basis Sets -- Overview of basis sets used in ab initio quantum calculations
C vs. FORTRAN -- Transcript of a discussion from the Computational Chemistry Mailing List about the pros and cons of using C or FORTRAN for computational chemistry programs
Cartesian to Internal -- Synpsis of one CCL discussion.
Computational chemistry topics and visualization of ab initio results for water molecule courtesy of David Young at dyoung@asc.edu
Quick Reference Guide to Computational Chemistry Acronyms, Methods, Parameters, Accuracy, and Software by Ernie Chamot.
Courseware -- An overview of the computational chemistry course at the University of Minnesota
Overview of Density Functional Theory as well as some notes on Density Functional Theory software.
Drug Designer's Guide -- A short overview of methods used in Computer-Aided Drug Design
EHT Bibliography
High Performance Fortran -- A description of the High Performance Fortran standard
Molecular Graphics Packages in March, 1994.
MOPAC 6 manual.
Protein Data Bank -- Format of Protein Data Bank structure file and lists of available structures in the Protein Data Bank
A Survey of CCL users in the summer of 1994.
ACS COMP News -- Old News from the COMP Division of the American Chemical Society