Feature Requests item #3017994, was opened at 2010-06-18 06:33 Message generated for change (Comment added) made by rkanters You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=3017994&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: Interface Improvements Group: None Status: Open Priority: 5 Private: No Submitted By: Rene Kanters (rkanters) Assigned to: Nobody/Anonymous (nobody) Summary: higher than d orbitals in MOs Initial Comment: I was wondering whether it would be possible to have Jmol display MOs from quantum programs that are higher than the d orbitals. I understand that currently Jmol ignores those oribitals so as long as an orbital one looks at doesn't have much f (g, h, i) contributions it should not affect the visual part much, but I wonder whether that is something that could be added without too much trouble... ---------------------------------------------------------------------- >Comment By: Rene Kanters (rkanters) Date: 2010-06-18 11:13 Message: I think I just lost my long message I was typing here.. Sigh... So here I go again. I just ran two calculations for Sn(CH3)4 (tm_sna.log with Sn as the first atom and tm_snb.log with Sn as the last atom) with NBO analysis. tm_sna.log has for NBO 82 a Rydberg state with 1.1239 AO contribution to the NBO. tm_snb.log has the same one as NBO 130 both for the last model in the structure). Loading these with filter "NBO" and doing a 'model last' then allows for tm_sna.log: MO 82 : see the Ry*(53)Sn, which looks like just an s orbital on a carbon, because no g-orbital contribution shown. That is misleading :-) tm_snb.log: MO 130 : shows no orbital whatsoever! Not even a label (I think that this is a bug?) MO 129 shows nicely the f-orbital, though. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-18 11:05 Message: I think you just have to run the calculation with and without G orbitals to see what difference it makes. It's not a huge amount of code, but I don't know what the functions are, so it would definitely take some effort -- If you want to implement it, you certainly are welcome to. Good student project! ---------------------------------------------------------------------- Comment By: Rene Kanters (rkanters) Date: 2010-06-18 08:11 Message: Sorry about the mistake. I knew it does f's :-). Without being able to visualize the orbitals with and without the g (and higher) AO contributions it is hard to say whether the effect is large or not. You may be right indeed that it will not, but it would be nice to be able to see g orbitals even if they only contribute to virtual orbitals (like the Sn example I provided for the spherical/cartesian tests. I was wondering whether it may be (for you :-) and easy extension to what is already available. If it is then forget that I asked, if you would like to consider I think it would be a nice feature (that is why I posted it with feature requests). I'll talk to one of the students here who does some Sn calculations that involve g orbitals in the basis set to set up a calculation to get a g03 ouput file for that. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-18 06:42 Message: Jmol handles up through F orbitals. Hard to believe there's a significant visual contribution from G,H,I. Examples? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=3017994&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
