From owner-chemistry # - at - # ccl.net Tue Jul 3 16:06:01 2012 From: "Hao-Bo Guo guohaobo(_)gmail.com" To: CCL Subject: CCL:G: molecular orbitals using NWChem Message-Id: <-47168-120703160503-3728-72eM4X6LDugVaKI+PJ4vIg:_:server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=20cf3071c672ba526304c3f26d72 Date: Tue, 3 Jul 2012 16:04:57 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo-*-gmail.com] --20cf3071c672ba526304c3f26d72 Content-Type: text/plain; charset=ISO-8859-1 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> > > --20cf3071c672ba526304c3f26d72 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Ramachandran,
You can write the cube files, e.g.,
######
# calc= ulate the movecs file
scf
vectors output O2.movecs
end
# write cube files
dplot
=A0TITLE HOMO
=A0 vectors O2.movecs
=A0 LimitXYZ
=A0-3.0 3.0 10
=A0-3.0 3.0 10
=A0-3.0 3.0 10
=A0 spin total=A0 # or alpha only as you did
=A0 orbitals view; 1;8
=A0 output homo.cube
end
task scf
task dplot
######
The Gaussian format cubes can th= en 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 <<= a href=3D"mailto:owner-chemistry:-:ccl.net" target=3D"_blank">owner-chemistry= :-:ccl.net> wrote:

Sent to CCL by: "Ramachandran =A0Chelat" [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 =A0 =A0 0.000000 =A0 =A0 0.000000 =A0 =A0 0.000000
O =A0 =A0 0.000000 =A0 =A0 0.000000 =A0 =A0 1.300000
end
basis spherical
=A0O library STO-3g
end

scf
vectors output O2.movecs
end

dplot
=A0TITLE HOMO
=A0 vectors O2.movecs
=A0 LimitXYZ
=A0-3.0 3.0 10
=A0-3.0 3.0 10
=A0-3.0 3.0 10
=A0 spin alpha
=A0 orbitals view; 1;8
=A0 output homo.grd
end

task scf
task dplot

I have the .grd and .movecs files after the calculation. =A0Which software = (freely available) can plot the orbitals using these files?

Thanks
Ramachandran



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