Bugs item #1255787, was opened at 2005-08-10 09:08 Message generated for change (Comment added) made by einarc You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1255787&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: File Input/Output Group: None Status: Open Resolution: None Priority: 5 Submitted By: Rene Kanters (rkanters) Assigned to: Miguel (migueljmol) Summary: Spartan reader Initial Comment: I tried reading an smol file from Spartan 02 (Mac), and got the message that no atoms were present. It seems that depending on how you set up the calculation the "Standard Nuclear Orientation" part may not be present. (before or after the BEGINOUTPUT section). For instance, I did a geometry optimization of a small molecule: 'No atoms in file'. I did a transition state calculation, followed (separately) by a frequency calculation: I do have atoms.. It seems that it may be safer to use the geometry information in the ARCHIVE section since that section is always present. While the following section BEGINPROPARC, contains vibrational information, (PROP VALUE IR_INTENS), and frequencies and symmetries of the frequencies, followed by the displacement vectors, which need to be multiplied by -1.6804058339 to get the values that are reported in the BEGINVOUTPUT section, which is currently parsed. René ---------------------------------------------------------------------- Comment By: Einar Coutin (einarc) Date: 2006-03-15 00:26 Message: Logged In: YES user_id=1475990 Darn jmol doesnt even opens the file CH3F.smol which you attached. wth? ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2006-03-15 00:15 Message: Logged In: NO In my case jmol doesnt even reads an spartan file. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1255787&group_id=23629 ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=110944&bid=241720&dat=121642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
