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August 17, 2019

MOPAC2016 version18.305L - parsing vi... Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 18.X » MOPAC2016 version18.305L - parsing vibration table « Previous Next »

Author Message
Anonymous
 
Posted on Tuesday, December 18, 2018 - 3:32 pm:   

MOPAC vibration output now contains an extra line for "force constant" in Description of Vibrations table. Apparently this prevents WebMO v 17 or 18 from parsing the vibrations, and one must kill the job. The output file is saved normally. The WebMO demo server is running MOPAC2016 version 18.258L which is parsed correctly since the extra force constant line is not present.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 635
Registered: 11-2006
Posted on Tuesday, December 18, 2018 - 4:20 pm:   

This fix will be incorporated into WebMO 19, to be released very soon.
Anonymous
 
Posted on Tuesday, December 18, 2018 - 5:19 pm:   

In the meantime, can you suggest a change to parse_mopac.cgi that would restore this function in v 17 or v 18?
Anonymous
 
Posted on Wednesday, December 19, 2018 - 2:25 am:   

A partial solution which will at least let the parse_mopac.cgi finish is to edit line 685. The program is looking for "T-DIPOLE" in the table, but this has been changed in v. 18.305L to "TRANSITION DIPOLE". After making a backup copy of the file, change "T\-DIPOLE" to "TRANSITION". The job will finish normally and the vibrations table is printed, however the Intensity column reads "DIPOLE" instead of a number value. Perhaps a perl expert out there can make a further suggestion as to getting the transition dipole into the results table.
Anonymous
 
Posted on Wednesday, December 19, 2018 - 2:30 am:   

Actually that should be "Tdoublebackslash-DIPOLE".. Your forum software automatically replaces doublebackslash with singlebackslash...
JR Schmidt
Moderator
Username: Schmidt

Post Number: 636
Registered: 11-2006
Posted on Wednesday, December 19, 2018 - 9:40 am:   

For a hack that works ONLY with the new version, not that a few lines later you will need to change

$_[1]

to

$_[2]

since you now want the 3rd item on the line rather than the second.

A robust fix that works will all versions will be in WebMO 19.
Anonymous
 
Posted on Wednesday, December 19, 2018 - 2:05 pm:   

Thanks, JR! These fixes work for MOPAC2016 v 18.305L with WebMO 17 and WebMO 18.

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