On 1/14/11 4:59 PM, Kieron Taylor wrote: > On 1/11/11 8:10 PM, Robert Hanson wrote: > > 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. > > > > Time is tight for me right now, and it appears NWChem redirects MO > vectors into a separate binary file. I'm not sure if it's possible to > make NWChem write enough ASCII information into the main output file to > achieve this. I'll ask around to see if someone knows better. > > Kieron >
I spoke too soon. There is low precision information in the output by default. It should be enough for rendering one might do in a web applet. I am sending Bob a sample file with explanatory notes. If you can knock up a crude reader in the next week or so, I'd be a happy happy man. Thanks, Kieron ------------------------------------------------------------------------------ Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them. Understand malware threats, the impact they can have on your business, and how you can protect your company and customers by using code signing. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
