send us some outputs that have both the atomic orbital bases and the the
molecular orbital coefficients, and we can probably make Jmol read those as
it does for Gaussian and GAMESS.
On Tue, Jan 11, 2011 at 4:23 AM, Kieron Taylor <[email protected]>wrote:
> Thanks Bob,
>
> I appreciate the authoritative response. This is one of the most
> encouragingly positive and helpful mailing lists I've encountered.
>
> Fortunately NWChem can produce cube files with the DPLOT directive.
>
> Kieron
>
> On 1/10/11 10:22 PM, Robert Hanson wrote:
> > for Gaussian, you need the GPRINT input keyword in order to get the
> > basis functions printed. There is definitely no need for the CUBE files
> > anymore. I need to get that corrected in the Jmol Wiki.
> >
> > No support for NWChem in terms of orbitals.
> >
> > On Mon, Jan 10, 2011 at 10:33 AM, Kieron Taylor
> > <[email protected] <mailto:[email protected]>> wrote:
> >
> > Hi everyone,
> >
> > Jmol is soooo close to doing what I need it to, but I'm struggling to
> > find the last few details. A little help from regular Gaussian and
> > NWChem users would be great. I'm not an expert with either quantum
> > package.
> >
> > I'm trying to get Jmol to render molecular orbitals direct from
> output
> > files, rather than relying on Cube files.
> >
> > Can Jmol render orbitals from NWChem outputs directly?
> >
> > Also, what keywords are needed for Gaussian to enrich the output
> file?
> > I'm guessing Pop=full is a starting point, in line with the cube
> > tutorial on the wiki.
> >
> > Hope you can help,
> >
> > Kieron
> >
>
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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