gaussian cubes with multiple orbitals
Clicked A Few Times
1:08:23 PM PST - Fri, Jan 25th 2013
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

Forum Vet
3:07:04 PM PST - Fri, Jan 25th 2013
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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