Shantanu, I'm cc'ing the Jmol users list -- that is the place for this discussion.
OK, I got the ADF reader at least reading the atom coordinates in that newer version of ADF that you are using. See the next build of Jmol 11.4, Jmol 11.4.RC6, probably in the next day or two. We will need something much simpler: H2O. We will need examples of a few different types of calculation. If it's possible to use standard orbitals rather than symmetry-adapted ones, that would be much easier. Please look into that. Is there an output option like that? If it is important to you to use the symmetry adapted ones, you just have to explain to me how all the coefficients work. Q: Is there any reader you know of that can read and visualize these orbitals? If so, we need to compare with that to verify that we have the equations right. I can do the programming if you can explain what all the numbers mean. Bob shantanu karve wrote: >I don't mind doing that but I know close to nothing >about programming... > >--- Bob Hanson <[EMAIL PROTECTED]> wrote: > > > >>Shantanu, >> >>OK, that's what I needed. I think you are out of >>luck: >> >>1) the ADF reader is not set up to read MOs. >>2) no Jmol reader supports symmetry-reduced >>molecular orbitals. >> >>So getting this going would be quite a little >>project. If you would like >>to contribute that to Jmol, that would be great! >> >>Bob Hanson >> >> >>[EMAIL PROTECTED] wrote: >> >> >> >>>prof. hansen, >>>I have attached a zipped output file. The job was >>> >>> >>run on an >> >> >>>SGI altix machine and binary TAPE21 file was >>> >>> >>automatically converted >> >> >>>to the ASCII format >>> Zipping was necessary to reduce the file >>> >>> >>size. >> >> >>> Hoping for your reply. >>> Sincerely, >>> Shantanu karve >>> >>> >>> >>> >>> >>-- >>Robert M. Hanson >>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 >> >> >> >> >> > > > > > ____________________________________________________________________________________ >Never miss a thing. Make Yahoo your home page. >http://www.yahoo.com/r/hs > > -- Robert M. Hanson 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 ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
