Bugs item #1688735, was opened at 2007-03-26 15:46 Message generated for change (Comment added) made by rkanters You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1688735&group_id=23629
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Graphics Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Rene Kanters (rkanters) Assigned to: Miguel (migueljmol) Summary: mo's of a single atom Initial Comment: Hi, My real plan at one point in time is to have Jmol show some fake hybrid orbitals for single atoms. (This is why I wrote earlier about the cube file and jvxl file problems/bugs I found). Now I decided that I should be able to do this by modifying coefficients in a Spartan.spartan file and pretend that Spartan calculated the hybrids (this is how I did it earlier: modify coefficients, calculate surfaces and do screen captures). Then I would like to use the mo xx command to have Jmol show the hybrid orbitals. To my surprise, I don't see any orbital when I do that for a single atom structure. If I calculate H2O, it works, but not a single atom. Jmol knows that there are 9 orbitals in the file (since if I ask for mo 12, it tells me an index from 1 to 9 is required). I tried it with C and that worked (for mo's 1-4 of course), but not Fe. Any idea why? Just in case, I'll attach the Fe.spartan file. ---------------------------------------------------------------------- >Comment By: Rene Kanters (rkanters) Date: 2007-03-26 15:48 Message: Logged In: YES user_id=905185 Originator: YES File Added: C.spartan ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1688735&group_id=23629 ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys-and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
