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Computational Chemistry


Computational Chemistry List - mailing list archives and other data related to computational chemistry

Gaussian Inc.     

Online manual and FAQs for G98

EasySpin Stefan Stoll     

EasySpin is a MATLAB toolbox for simulating and fitting Electron Paramagnetic Resonance (EPR) spectra. PDF


Theoretical Spin Dynamics Group, Ilia Kuprov
University of Southampton


The worldwide Physics Departments and Documents Network
Lots of information, links and educational resources concerning physics


Center for Computational Quantum Chemistry at the University of Georgia
Lectures on different topics available (e.g. relativistic quantum chemistry)


Graphical interface for OpenMol
3D visualization of various molecule coordinate formats, of G98 log files
(geometry optimizations, normal modes), G98 cube files (MOs, spin density plots) etc.


Visualization pre- and post-processing program of molecular and electronic structure


The program for the visualization of PDB files, especially useful for proteins


An advanced interactive 3D-graphics program for molecular sciences; useful for visualizing G98 log and cube files


WebMO is a WWW-based interface to computational chemistry packages (G98 etc.)
This site also contains instructions for installing and compiling G98, GAMESS and MOPAC under linux

DS Viewer Lite     

Discovery Studio Viewer Lite from Accelrys
a free program for the visualization of molecular information (former WebLab Viewer from MSI)

SickList Database     

List of molecules for which particular ab initio computational methods give poor results


The Computational Chemistry Comparison and Benchmark DataBase (CCCBDB)
contains links to experimental and computational thermochemical data for a selected set of 615 gas-phase molecules and tools for comparing experimental and computational ideal-gas thermochemical properties

EMSL Basis Sets     

EMSL database of Gaussian basis sets

Theoretical Chemistry I     

Theoretical chemistry page of J. Simons
Free online access (PDF) to his book "Quantum Mechanics in Chemistry"

Theoretical Chemistry II     

Free online access (PDF) J. Simons' book "An Introduction to Theoretical Chemistry"

Numerical Recipes Books     

Free online access to the "Numerical Recipes in ..." books

The Quick Reference Site     

The ultimate resource for free IT-related quick reference cards and e-books