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Atkins & de Paula: Physical Chemistry: 8e

Chapter 11

Databases
Tutorials
Software

Databases

CRC Handbook of Chemistry and Physics
http://www.hbcpnetbase.com/
Data may be accessed after purchasing a personal or institutional subscription.

Tutorials

Molecular orbitals for polyatomic systems
http://www.chemistry.mcmaster.ca/esam/Chapter_8/section_6.html
Molecular orbitals for polyatomic systems.

Huckel Theory
http://www.chem.qmul.ac.uk/software/download/mo/6.pdf
A short tutorial on Huckel theory.

Software

ArgusLab
http://www.planaria-software.com
Freeware that performs molecular orbital calculations. It features a reasonably powerful graphical user interface.

Quantum Chemistry Program Exchange
http://qcpe.chem.indiana.edu/
An excellent source of free and inexpensive software for quantum chemical calculations, including Hückel, Extended Hückel, semi-empirical, and ab initio methods. Setting up the programs may require significant expertise in computer programming and maintenance of operating systems.

SHMO - Simple Huckel MO Theory Calculator
http://www.chem.ucalgary.ca/SHMO/
Freeware that performs Hückel molecular orbital calculations with a simple graphical user interface.

WebMO
http://www.webmo.net
Freeware that provides a graphical user interface for popular electronic structure software (such as GAUSSIAN, GAMESS, and MOPAC). The computational engine must run on a UNIX or Linux server, but the WebMO interface allows for users to generate input and obtain output from any networked computer.