From NWChem
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| 1:08:23 PM PST - Fri, Jan 25th 2013 |
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Dear all,
Is it possible to get a gaussian cube with multiple
orbitals (e.g., HOMO plus LUMO) out of dplot task? I am not
sure if the this particular format allows multiple volumetric
snapshots.
Thanks
Domingos
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 3:07:04 PM PST - Fri, Jan 25th 2013 |
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Domingos,
You can plot densities resulting from the contribution of multiple orbitals.
The example below (a slightly modified version of what appears in the NWChem documentation)
shows how to do it
start n2
geometry
n 0 0 0.53879155
n 0 0 -0.53879155
end
basis; n library cc-pvdz;end
scf
vectors output n2.movecs
end
dplot
TITLE HOMO
vectors n2.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
orbitals density; 2; 7 8
output homopluslumo.grd
end
task scf
task dplot
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