On Mi, 16 Feb 2011, Robert Hanson wrote: >Martin, one problem is that we don't seem to have any Molden sample files. >Could you please send me a variety of those that we can put on the site and >use for testing? The one below is a good start. I have a feeling the Molden >reader was never tested. It's really very very basic. Let's get it upgraded >if you are interested in using it.
What I really need is not a molden reader but a turbomole reader (http://turbomole.de/). turbomole comes with a program tm2molden, which converts turbomole files to a molden.input, and I found that jmol can read this so that's why I am using the molden.input interface. Probably completing the molden interface is the way to go, because it will not only be more general than a turbomole interface, but is already working to a large extent. I will send you via email a molden.input containig geometries with a geometry optimization, molecular orbitals (these are already beeing read correctly by jmol) and vibrational frequencies (here an error occurs during read). >See http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip for the >initial fix. looks good - thank you! Martin ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
