Spartan (software)

Spartan (software)

Spartan is a molecular modelling and computational chemistry application from Wavefunction, Inc.. [ "Computational Chemistry", David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, SPARTAN ] It contains code for both "ab initio" and semi-empirical quantum chemistry methods.

The "ab initio" methods are less approximate, while the semi-empirical methods use experimental information about the molecule to simplify the calculations making them less computer demanding and applicable to very large molecules (e.g. biomolecules) of several hundred atoms. The more exact "ab initio" methods are generally not feasible for such large systems, since they would take up to months of computer time on the largest computers.

The Spartan program is designed to be more friendly than many other applications by the use of graphical interfaces to set up the data and view the results. It was one of the first programs to use this approach.

See also

* Quantum chemistry computer programs


External links

* [ Spartan web page]

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