I'm looking for a few people who might be interested in helping me test Jmol's calculation of molecular orbital surfaces from bases and molecular orbital coefficients. See http://www.stolaf.edu/people/hansonr/jmol/test/proto/isosurface.htm (but our server is down right now)
Current status: I have implemented rapid ab initio orbital generation for the basic ab initio set -- STO-3G, 3-21G, 6-31G, 6-31[+]G[*], etc. I'm particularly interested in seeing some files that describe higher level diffuse and polarization functions. You can display an orbital and then reset the cutoffs, change its color, etc, very rapidly for small molecules at least. I'm very pleased with the performance, but I can't be certain yet that the program is delivering correct results. Right now the two file formats that are supported are Wavefunction Spartan SMOL files and WebMO files. But I'd be happy to set anything up for anyone who can show me a decent set of bases and coefficients in one of our other file formats. At this point you cannot create JVXL files from these orbitals. I would like advise on implementing this with semiempirical methods. Bob Hanson Bob Hanson Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
