I want to consider DOS spectrum of fullerene C60 that optimized by Gaussian package.
Someone told me I need to add IOPs in GJF file, but I can't find suitable IOP for it. Is it possible to help me about it?
Ali Ahmadi Peyghan
U need IOP just for partial DOS calculations. However, local electronic DOSs can be easily extracted from output file of Gaussian.
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Yavar Taghipour
add " pop=full IOp(3/33=1,3/36=-1) formcheck " to your input
you can use AOmix, Gaussum and Multiwfn to draw partial-DOS
for the gausssum creat the group.txt and by Multiwfn just follow easily the proposed options ( use *fchk file for Multiwfn input)
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