Can anyone point me to information (web sites, PDFs, etc) which may get me up to speed with DIRAC and, in particular, in calculating the potential energy curves of diatomic molecules, especially excited states of symmetry different from the ground state? DIRAC's tutorial information at http://www.diracprogram.org/doc/release-13/ is helpful but not really what I'm looking for.

I have a background in experimental diatomic molecular spectroscopy but very little experience with QC packages. Some of the molecules of future interest include heavy atoms and DIRAC's relativistic treatment should be useful. Right now I'm using the AlH molecule as a simple system to explore DIRAC's capabilities and can calculate the properties of the 1Sigma+ ground state but not of other states.

Thanks.

Similar questions and discussions