Dear Robert, Thanks a lot for your response!
This is related to how the NBO in Gaussian handles the files for jmol; at present NBO does not produce files for my case. Jmol is fine, with your prior suggestions. Best regards, Guoping On Fri, 13 Dec 2013, Robert Hanson wrote: > Is the problem that they are clipped? Diffuse orbitals may require > adjustment of the SCALE parameter in the ISOSURFACE command. This will not > change the size of the orbital but instead will scale the box used to > integrate over. > > > On Fri, Dec 13, 2013 at 3:30 PM, <[email protected]> wrote: > >> Dear Jmol users and experts, >> >> I really enjoy jmol. >> >> I am currently using NBO program implemented in Gaussian to output my >> orbitals. Those files (such as case.orbit.40) are fed into jmol to plot my >> orbitals. However, it turns out that the NBO program becomes >> unstable/inappropriate when I have more diffusive orbitals. >> >> My question is whether there are some other programs that interface with >> Gaussian, which output files that can be used by jmol. >> >> I want to thank you so much for your help in advance! >> >> Best regards, >> >> Guoping >> >> >> ------------------------------------------------------------------------------ >> Rapidly troubleshoot problems before they affect your business. Most IT >> organizations don't have a clear picture of how application performance >> affects their revenue. With AppDynamics, you get 100% visibility into your >> Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics >> Pro! >> http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk >> _______________________________________________ >> Jmol-users mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> > > > > -- > Robert M. Hanson > Larson-Anderson Professor of Chemistry > St. Olaf College > Northfield, MN > http://www.stolaf.edu/people/hansonr > > > 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 > ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
