<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear all,<br>I am studying ballistic conductance through a molecule attached to Al electrode. The k-pt grid used for scf calculation of scattering region made of molecule and few layers of electrode, is 2 2 10 1 1 1. I want to see effect of HOMO-LUMO levels of molecule on transmission. Is it sensible to find HOMO-LUMO levels of molecule using separate calculation of isolated molecule with gamma point? How about bandstructure that I got from 20 k-pt calculation of scattering region periodic in z-direction?<br><br>Thank you.<br><br>Sagar Ambavale<br>PhD student<br>M.S. University of Baroda<br>India<br></div></div><br>
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