From NWChem
You are viewing a single post from the thread title above
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 6:10:31 AM PDT - Sat, Aug 30th 2014 |
|
I would to plot the atomic orbitals from DFT for an atom to compare with pseudopotentials.
Therefore I would to have the real value of the radial part, not just the density.
Is it possible to get this from NWchem?
I tried like this
title "C spherical singlet with PBE"
start C-PBE
scratch_dir tmp
basis
* library aug-cc-pvtz
end
geometry units angstrom
C 0.0 0.0 0.0
symmetry oh
end
dft
tolerances tight
smear 1d-6
xc xpbe96 cpbe96
grid xfine
end
task dft
dplot
title orbitals
limitxyz
0 3 31
0 0 1
0 0 1
orbitals view; 5; 1 2 3 4 5
end
task dplot
(since it is spherical, the occupations should be 2 (1s), 2 (2s), 2/3 (2px), 2/3 (2py), 2/3 (2pz), hence the 5 orbitals)
But the 'dplot' file I get is not what I expect.
There are 4 (not 5), they are all the same, and densities rather than wavefunctions.
Thanks in advance!
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
