Comp Chem Education

Here I will list various useful books, websites, videos and online PDFs that are useful for learning molecular computational chemistry.

If you are new to computational chemistry, don't try to learn the subject by reading research papers. That will only get you confused. Reviews on computational chemistry are better but it's best to find real educational material like a textbook or online educational material.

Recommended books

Start with one of these, they are nice overviews of most methods and theory:

Essential of Computational Chemistry - Christopher J. Cramer

Introduction to Computational Chemistry - Frank Jensen

Then look at these:

A Chemist's Guide to Density Functional Theory - Koch and Holthausen

Molecular quantum mechanics - Atkins

Modern Quantum Chemistry - Szabo & Ostlund

The ABC of DFT by Kieron Burke (free online book on DFT)

Websites

Jan H Jensen's brief introduction to basis sets

Nice courses on computational chemistry with good online material:

http://www.cup.uni-muenchen.de/oc/zipse/computationalchemistry1.html

http://www.cup.uni-muenchen.de/oc/zipse/contents-table-of-contents.html

http://www.cup.uni-muenchen.de/oc/zipse/computationalchemistry2.html

Excellent website for the Minnesota Computational Chemistry course by Prof. Chris Cramer. Includes PDFs and lecture videos. See also Cramer's Youtube page.

Kieron Burke lectures on DFT (videos)

Website of Prof. Jack Simons

JS-Youtube page with lectures

JS-EST-lectures 2009

Lecture series in Electronic Structure Theory (David Sherrill and others)

ORCA Summerschool 2014 Youtube videos

ORCA Input Library: Useful resource for running ORCA calculations (maintained by RB)

Interactive molecular dynamics:

American Journal of Physics

Free ARXIV version

HTML5/Javascript interactive simulation

Useful educational papers and reviews

Basis sets

Review: Gaussian basis sets for molecular applications by Grant Hill. Int J. Quantum Chem

Review: Atomic orbital basis sets by Frank Jensen. WIRES Comp. Mol. Sci.

Thermochemistry

Entropy Explained: The Origin of Some Simple Trends

Thermochemistry in Gaussian

Solid state

How Chemistry and Physics Meet in the Solid State - Roald Hoffmann

A chemical and theoretical way to look at bonding on surfaces - Roald Hoffmann

Blogs and other sites

Molecular Modeling Basics - Nice blog by Jan H. Jensen, accompanying his book. See also his Youtube page.

Chemical Quantum Images - Felix Plasser. Nice posts on general theory, excited states, visualization tools, useful scripts etc.

Computational Chemistry Highlights