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 <kieron.tay...@uni-ulm.de>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 > > > ------------------------------------------------------------------------------ > Gaining the trust of online customers is vital for the success of any > company > that requires sensitive data to be transmitted over the Web. Learn how to > best implement a security strategy that keeps consumers' information secure > and instills the confidence they need to proceed with transactions. > http://p.sf.net/sfu/oracle-sfdevnl > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- 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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