On Wed, 2012-02-29 at 17:26 +0330, Seyed Javad Hashemifar wrote: > For educational purpose, I am looking for some Hartree calculations > on small molecules such as H2.
not sure QE is the right tool for such a simple problem. Here some simpler tools: http://www.fisica.uniud.it/~giannozz/Corsi/MQ/mq.html P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
