obtaining wavefunctions from dplot

From NWChem

Viewed 922 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 2
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

 * library aug-cc-pvtz

geometry units angstrom
  C   0.0  0.0  0.0
  symmetry oh

  tolerances tight
  smear 1d-6
  xc xpbe96 cpbe96
 grid xfine

task dft

  title orbitals
  0 3 31
  0 0 1
  0 0 1
  orbitals view; 5; 1 2 3 4 5

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!

Clicked A Few Times
Threads 6
Posts 13
According to the manual, you can only plot one orbital at a time:

Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC