Bugs item #3016142, was opened at 2010-06-14 15:51 Message generated for change (Tracker Item Submitted) made by rkanters You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3016142&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: g03 MO visualization wrong? Initial Comment: Hi, We noticed some strange orbitals in the visualization of some NBO results when we used Sn with an effective core potential and f and g orbitals. I wasn't sure whether the high order orbitals would be causing a problem, so in order to try to hunt down the problem, I had the student just calculate a single point Sn4+ run with the same basis set. Since we still got linear combinations of our AOs in there, I decided to modify the AOs it calculated by editing the log file myself. I made the AO matrix a unit matrix, so I could see each atomic orbital. I also truncated the log file a bit so it wouldn't be too large. In the attached case model 2 has MOs. If you look at mo 25 (a D 0) one, it looks similar in shape as the mo 26 ( D+1) one just rotated from the x to y axis. To me they look like the X2 and Y2 orbitals and not the spherical ones. Another hint is that mo 25 and mo 30 are both supposed to be D 0 orbitals, but they have different shapes all together, which could result form indexing based on the 5 spherical d orbitals in an array that is set up for the 6 cartesians. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3016142&group_id=23629 ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
