| 9:45:56 AM PST - Fri, Nov 23rd 2012 |
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Hi all,
I have been trying to run pdos calculations for small cationic metal clusters using gaussian basis sets.
With dplot, I produce output files for s, p and d dos, each containing three columns. I think they are supposed to contain the energy, the total dos and the partial dos for the particular orbital.
However, the energy range runs from -16eV to -6eV, when the energy of the HOMO (also calculated) is at about -0.36 eV. I've no idea how to scale the energy range to include the appropriate part. Indeed I'm not sure the energies of the dos calculation even match those of the single point calculation, because the dos spectrum appears (to my eye and from experience) to contain the region around the Fermi energy.
Many thanks if someone has done similar calculations and can show me where I've gone wrong.
Chris
University of Birmingham
start dos_PBE
memory total 2000 mb
charge 1
geometry units angstrom noautoz noautosym
Ag 0.881989760 1.098865390 0.136615940
Ag 2.229498480 -1.157958900 1.109184180
Ag -0.397261800 -1.348951010 0.150713110
Au -1.652763890 0.860128030 -0.776872450
end
basis
Ag library def2-tzvpp
Au library def2-tzvpp
end
ecp
Ag library def2-ecp
Au library def2-ecp
end
dft
XC xpbe96 cpbe96
grid xfine
mult 2
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
iterations 750
noio
end
driver
tight
eprec 1e-7
clear
trust 1.0
maxiter 100
xyz dos_PBE
end
set lindep:tol 1.0d-7
set int:acc_std double 1d-10
set dft:diisreset 25
unset dft:converged
task dft
dft
mulliken
print "mulliken ao"
end
task dft
dplot
dos
vectors dos_PBE.movecs
output dos_s.xy
end
set dplot:dos_doproj t
set dplot:angproj 0
task dplot
dplot
dos
vectors dos_PBE.movecs
output dos_p.xy
end
set dplot:dos_doproj t
set dplot:angproj 1
task dplot
dplot
dos
vectors dos_PBE.movecs
output dos_d.xy
end
set dplot:dos_doproj t
set dplot:angproj 2
task dplot
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