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[Jmol-developers] [ jmol-Feature Requests-2974999 ] accept GenNBO 5 output
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From: SourceForge.net <no...@so...> - 2010-03-23 03:19:26
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Feature Requests item #2974999, was opened at 2010-03-22 21:59 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=2974999&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: New IO Format Group: None Status: Open Priority: 5 Private: No Submitted By: Granger Hermitage (ghermitage) Assigned to: Nobody/Anonymous (nobody) Summary: accept GenNBO 5 output Initial Comment: Accept GenNBO 5 output as a source of Natural Bond Orbital data. At the moment NBO output appearing in electronic structure system (e.g. Gaussian) output is accepted (provided $NBO AONBO=P $END is given as input to the ESS). Running NBO analysis as GenNBO (standalone rather than embedded in an ESS) can be quite advantageous, for the parameters of the NBO analysis can be changed without rerunning the ESS job which can take hundreds of times longer to run than GenNBO. It would be nice if JMol accepted GenNBO output for NBO visualization. This is not a large change, because the GenNBO output format is the same as for the NBO output appearing in the middle of ESS output. Secondly, this is handy because the GenNBO output derived from any ESS output can be accepted. No modifications are necessary to make use of a new/different ESS as input to GenNBO provided that the ESS outputs the GenNBO input .47 format file format (Jmol doesn't need to know that format). ESSs that don't have NBO 5 as standard (e.g. Gaussian 03+09, ADF) do support .47 format output so GenNBO 5 can be used. It may be possible to take GenNBO output and insert it into ESS output so that it can read by Jmol, but it would be nice if the GenNBO output (typically suffixed .nbo) could be read as is. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2010-03-22 22:19 Message: sounds great to me. Send us some output examples of various types. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=2974999&group_id=23629 |