[Pw_forum] Hartree calculations for small molecules

Seyed Javad Hashemifar hashemifar at cc.iut.ac.ir
Wed Feb 29 14:56:31 CET 2012

Dear Colleagues
Foe educational purpose, I am looking for some Hartree calculations on
small molecules such as H2. Is it possible to do Hartree calculations with
Quantum Espresso, If yes please explain some detail?
Moreover, is there any published computational results on hydrogen molecule
based on Hartree method.

Your kind answers are highly appreciated.
S. Javad Hashemifar

Seyed Javad  Hashemifar
Department of Physics, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Group Homepage:      http://cmsgroup.iut.ac.ir
Personal Homepage:  http://hashemifar.iut.ac.ir
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120229/01db203c/attachment.html>

More information about the users mailing list