thanks for response. i would like to calculate shape and energy of HOMO LUMO
Adnan UFJF. Brazil On Fri, Nov 7, 2014 at 5:24 PM, xiaochuan Ge <[email protected]> wrote: > Dear afnan, > What kind of analysis you would like to do? Calculate their energy? Dipole > moment? Plot their shape? > > > On Friday, November 7, 2014, Muhammad Adnan <[email protected]> > wrote: > >> Hi everyone >> i am a beginner of Q_Espresso. i need help of forum members. >> can any guide me how can i do HOMO and LUMO analysis of my system? >> what keywords need to be specified in PP.x post processing. >> need proper guidance >> >> Adnan >> doctoral student >> UFJF, Brazil >> > > > -- > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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