CCL:G: molecular orbitals using NWChem

[Hao-Bo Guo <guohaobo===gmail.com>]

 Use "isosurface" instead of "orbital" in drawing
 method.

The iso values could be set as, e.g., 0.02 for alpha and -0.02 for beta, etc.

good luck!

H.B.

On Wed, Jul 4, 2012 at 1:48 PM, Ramachandran Chelat rcchelat,gmail.com <owner-chemistry _ ccl.net> wrote:

Dear Guo,
Thank you for your kind reply.
I changed the input as you suggested and I got the .cube file and loaded this file in VMD.
However, when I select the orbital in the Drawing method, the molecule in the main window disappears.
It never retained even after changing the various options like  isosurface value, range, orbitals  etc.
Could you please help me to solve the problem. 

Thanks
Ramachandran

On Tue, Jul 3, 2012 at 4:04 PM, Hao-Bo Guo guohaobo(_)gmail.com <owner-chemistry%x%ccl.net> wrote:

Hi Ramachandran,
You can write the cube files, e.g.,
######
# calculate the movecs file
scf
vectors output O2.movecs
end
# write cube files
dplot
 TITLE HOMO
  vectors O2.movecs
  LimitXYZ
 -3.0 3.0 10
 -3.0 3.0 10
 -3.0 3.0 10
  spin total  # or alpha only as you did
  orbitals view; 1;8
  output homo.cube
end
task scf
task dplot
######
The Gaussian format cubes can then be visualized and plotted, e.g., with VMD.

Hao-Bo Guo

On Tue, Jul 3, 2012 at 2:30 PM, Ramachandran Chelat rcchelat|gmail.com <owner-chemistry:ccl.net> wrote:

Sent to CCL by: "Ramachandran  Chelat" [rcchelat a gmail.com]
Dear CCL friends,
Could you please explain how to plot the molecular orbitals using NWChem.
I used the following input for O2 molecule:

start M06L-O2
geometry
O     0.000000     0.000000     0.000000
O     0.000000     0.000000     1.300000
end
basis spherical
 O library STO-3g
end

scf
vectors output O2.movecs
end

dplot
 TITLE HOMO
  vectors O2.movecs
  LimitXYZ
 -3.0 3.0 10
 -3.0 3.0 10
 -3.0 3.0 10
  spin alpha
  orbitals view; 1;8
  output homo.grd
end

task scf
task dplot

I have the .grd and .movecs files after the calculation.  Which software (freely available) can plot the orbitals using these files?

Thanks
Ramachandran



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