Dear Mr. X, it is difficult to answer an ill-posed question. What do you mean by "calculate charge transfer"? Charge trasfer in ionic bond? yes, of course. "Charge transfer excitations"? it depends. Some other properties? It depends even more ...
Also, people in this forum usually appreciate immensely knowing the identity and affiliation of their correspondents. Would you mind signing your posts? Stefano B On Jan 22, 2013, at 8:34 PM, Amir hosseini wrote: > Dear all > > Can quantum espresso calculate charge transfer? > > If answer is "yes", How can calculate it? > > Thanks > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013) I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/305894e4/attachment-0001.html
