Bugs item #942440, was opened at 2004-04-26 17:58 Message generated for change (Settings changed) made by migueljmol You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=942440&group_id=23629
Category: File Input/Output Group: v9 Status: Open Resolution: None Priority: 5 Submitted By: Nobody/Anonymous (nobody) >Assigned to: Miguel (migueljmol) Summary: reading jaguar files with vibration data Initial Comment: I can not read some of the output files of jaguar4.0 (r. 20) that contain vibrations. I'm getting an "Error reading input:java.io.IOException: Error reading frequencies" message. It seems that part of the problem is related to the symmetry of the vibrations. Files calculated with symmetry are read, files without will give the error. Additionally, when loading the result of a vibrational calculation with symmetry, the first 7 vibrations are not loaded. ---------------------------------------------------------------------- Comment By: Miguel (michaelthoward) Date: 2004-05-23 16:29 Message: Logged In: YES user_id=608250 ---------------------------- Original Message ---------------------------- Subject: problems with jaguar vibrations in jmol ID 942440 From: "Dr. Andr� Fielicke" <[EMAIL PROTECTED]> Date: Sun, May 23, 2004 15:09 To: [EMAIL PROTECTED] -------------------------------------------------------------------------- Hi Michael, sorry that I didnot noted my email when I send the problem to the list. I added two results of jaguar calculations of IR spectra for methane with or without using symmetry. The file with symmetry is only read without the first 7 vibrations and the file without symmetry not at all. Hopefully that helps to fix the problem. Cheers, Andre ---------------------------------------------------------------------- Comment By: Miguel (michaelthoward) Date: 2004-05-14 21:40 Message: Logged In: YES user_id=608250 Egon, do you know what a jaguar file looks like? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=942440&group_id=23629 ------------------------------------------------------- This SF.Net email is sponsored by: Oracle 10g Get certified on the hottest thing ever to hit the market... Oracle 10g. Take an Oracle 10g class now, and we'll give you the exam FREE. http://ads.osdn.com/?ad_id=3149&alloc_id=8166&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
