single point calculation and band structure, HELP!!!
Posted: Wed Nov 11, 2009 2:17 am
Does anyone have experience with single point (no relaxation) calculations for 1D systems? I am trying to get the band structure of a polymer along the Z direction and have already optimized the structure in Gaussian, so I just want to perform a single point calculation and then a band structure calculation. I really, really, really need help on this. Thanks in advance 