Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria,

A web interface for MOPAC

The calculation itself is performed on the server, and when it is ready this may take several minutes to about one hour), the submitter automatically gets an e-mail with the results. At the same time, an e-mail with details of the calculation is send to the company's quantum chemistry specialist for inspection, if needed. As such, researchers can perform quantum chemical calculations (for obtaining heats of reaction, dipole moments, etc..) without having to contact a specialist (and without having to wait for him/her), whereas the specialist can inspect the calculations and contact the submitter if something is wrong.

This web interface was developed after an incident where a researcher had spend three weeks trying to synthesize a molecule, and it had become clear that a few simple MOPAC calculations would have shown him that the reaction was thermodynamically impossible.

Remark that analogous web-interfaces can be constructed for most quantum-chemical packages, such as DMol, ADF, etc.., as these use batch processing and input files.

Computer Chemistry Consultancy, June 2001