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 > <kieron.tay...@uni-ulm.de <mailto: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
