Recommended Textbooks
Electronic Structure
- Essentials of Computational Chemistry: Theories and Models, Second Edition, Christopher J. Cramer, John Wiley and Sons Ltd., 2004.
- Introduction to Computational Chemistry, Second Edition, Frank Jensen, John Wiley and Sons Ltd., 2007.
- Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Second Edition, Errol G. Lewars, Springer, New York, 2011.
- Molecular Modeling Basics, Jan H. Jensen, CRC Press, 2010.
- Exploring Chemistry with Electronic Structure Methods, Third Edition, James B. Foresman and AEleen Frisch, Gaussian, Inc.
Molecular Modeling and Molecular Dynamics
- Molecular Modeling:Principles and Applications, Second Edition, Andrew R. Leach, Pearson Education Limited, 2001
- Molecular Dynamics Simulation, J. M. Haile, John Wiley and Sons Ltd., 1992
- Understanding Molecular Simulation: From Algorithims to Applications, Daan Frenkel and Berend Smit, Academic Press, 2002
- Computer Simulation of Liquids, M. P. Allen and D. J. Tildesley, Oxford University Press, 1989
- Chemical Applications of Molecular Modeling, Jonathan M. Goodman, The Royal Society of Chemistry, 1998
General, Inorganic, and Symmetry
- Molecular Driving Forces: Statistical Thermodynamics in Chemistry and Biochemistry, Ken A. Dill and Sarina Bromberg, Garland Science-Taylor & Francis Group, 2003.
- Ligand Field Theory and Its Applications, Brian N. Figgis and Michael A.Hitchman, Wiley-VCH, 2000.
- Symmetry and Spectroscopy: An Introduction to Vibrational and Electronic Spectroscopy, Daniel C. Harris and Michael D. Bertolucci, Dover Publications, 1989.
- Molecular Symmetry and Group Theory, Second Edition,Alan Vincent, John Wiley and Sons Ltd., 2001.
- Group Theory for Chemists, George Davidson, MacMillan Physical Science Series, 1991.
Electronic Structure Programs
GAMESS
Gaussian
NWChem
ORCA Forum
- ORCA Tutorials
- ORCA Input Library
- ORCA Blogspot
- SHARCNET Orca
- FAMAlab: ORCA Tutorial
- Zipse Group - ORCA Input Files
Dalton/LSDalton
Molecular Dynamics Programs
Visualization and Analysis Tools
-
Gabedit: Graphical User Interface for Computational Chemistry,
Avogadro: Advanced Editor for Computational Chemistry,
GaussView: Graphical interface used with Gaussian,
MacMolPlt: Gui for Preparing, Submitting, and Visualizing GAMESS Input/Output,
MOLDEN: A pre- and post-processing program for molecular and electronic structure,
VMD: a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting, - Jmol, ChemCraft, OpenBabel Chemical Toolbox, Gnuplot, Grace SpecDis
- NBO: Natural Bond Orbital Analysis, Multiwfn, SWizard, Chemissian, PyMol, Matlab. Octave
Mailing Lists and Blogs
- Computational Chemistry Mailing List
- CHARMM Forums
- NAMD Mailing List
- GROMACS Mailing Lists
- Molecular Modeling Basics Blog Spot
Reference Material
- Christopher J. Cramer, CHEM 4021/8021,
- Computational Chemistry Tutorial by Professor Hendrik Zipse.
- The Sherrill Group: Computational Chemistry Resources,
- Basis Set Exchange, NIST Standard Reference Databases, NIST Chemistry WebBook
- Computational Chemistry Database, Protein Data Bank (PDB), Web elements-Periodic Table
- Character Tables for Chemically Important Groups, Point Group Symmetry Character Tables
Linux
- Learn Unix, UNIX/Linux Tutorial for Beginners
- WYSIWYG (What You See Is What You Get) Editors for Linux
The following software choices are suitable for creating, editing, and saving files for input into applications on Linux: