Quantum calculations with GAUSSIAN:
a quick practical guide.

Xavier Siebert

Biophysics and Biophysical Chemistry Department

Johns Hopkins School of Medicine

These notes are intended to help to students from this department who want to do quantum calculations using GAUSSIAN at the Advanced Biomedical Computing Center (ABCC) from the National Cancer Institute (NCI).

The results can be visualized with GAUSSVIEW installed on an SGI machine (we have it installed on ``borges'' only) or with programs such as MOLEKEL or MOLDEN that available freely on the internet.

The complete documentation on GAUSSIAN can be found on their website. Examples of scripts can be found in /usr/local/fbscapp/g98_A7/g98/explore. It would be a good idea to look at these sources before you read any further. These notes are only addressing practical issues on how to run the programs.

Here are some useful websites:

ABCC at NCI	www-fbsc.ncifcrf.gov
GAUSSIAN, GAUSSVIEW	www.gaussian.com
MOLEKEL	www.cscs.ch/molekel/
MOLDEN	www.cmbi.ru.nl/molden/molden.html