Spartan (software)

Spartan is a molecular modelling and computational chemistry application from Wavefunction, Inc..^[1] It contains code for both ab initio and semi-empirical quantum chemistry methods.

Additional recommended knowledge

Weighing the right way

Recognize and detect the effects of electrostatic charges on your balance

What is the Sensitivity of my Balance?

The ab initio methods are less approximate, while the semi-emperical 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.

References

1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, SPARTAN