| 12:25:26 PM PST - Mon, Nov 5th 2012 |
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Domingos,
The DOS section of the Gaussian DFT NWChem code is undocumented since it is still a work in progress (for example,
it might not work for open-shell systems).
Total DOS is activated by inserting the dos keyword in the dplot input section.
The output file can be fed into plotting programs (Grace, Gnuplot, etc ...) since it is made of columns of floating point values.
First column reports energy values, second column total DOS, next column PDOS
Right now, the only kind of PDOS that the module can calculate is the one corresponding to a given angular momentum (by using the set dplot:angproj [value of angular momentum directive).
The raw histogram is convoluted by means of Lorentzian broadening.
Let me know if you need more details
Here is an input example
=======
start h2o
geometry autosym
O 0.0 0.0 -0.02
H -0.74 0.0 -0.76
H 0.74 0.0 -0.76
end
basis
* library cc-pvdz
end
task dft
dplot
dos
vectors h2o.movecs
output h2odos_s.xy
end
set dplot:dos_doproj t
set dplot:angproj 0
task dplot
dplot
output h2odos_p.xy
end
set dplot:angproj 1
task dplot
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