Dear Users, I am interested in "Natural Bond Orbital Calculations (NBO)" in organic materials adsorption by solid-state surfaces. Now, I am working with full-potential code of Prof. Gordon from IOWA state University (GAMESS-US), and published some papers with it. My main question is that is there any similar PP code for QE to do bond orbital analyses such as NBO or not?
With the Best Regards > ???Reza Behjatmanesh-Ardakani > ???Associate Professor of Physical Chemistry > ???Address: > ???Department of Chemistry, > ???School of Science, > ???Payame Noor University (PNU), > ???Ardakan, > ???Yazd, > ???Iran. > ???E-mails: > ? ? ? ? ? 1- reza_b_m_a at yahoo.com > (preferred), > ? ? ? ? ? 2- behjatmanesh at pnu.ac.ir, > > ? ? ? ? ? 3- reza.b.m.a at gmail.com. >
