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.
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?