Spartan (software)

From Wikipedia, the free encyclopedia

Spartan is a molecular modelling application from Wavefunction, Inc..

The user can place individual atoms or premade molecules into the program, and use these ingredients to build complex molecules such as components of various drugs. The programs uses various colors and sizes to distinguish molecules from each other.

The Spartan program is very user friendly and suitable for applications. As a user you need only to build the molecule you want and start up the calculation, which is then usually finished in munutes. Then you can look at molecular orbitals and other properties of the molecule graphically with nice color pictures on the screen.

Spartan has both of the two types of quantum chemical computation method, ab initio and semi-empirical. The ab initio methods are less approximate, while the semi-emperical methods use experimental information about the molecule to simplify the calculations which is less computer demanding and can be applied to very large molecules (e.g. biomolecules) of several hundred atoms. The more exact ab initio methods are not feasable for such large systems, since they would take days, weeks or even months to be completed on large computers.