Activity for Michael Kausch
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Michael Kausch posted a comment on discussion General Discussion
Dear Mostafa, the somewhat odd error message occurs because the dgeometry optimization of the job did not converge. I will fix this bug in an upcoming version. As a workaround you can rename Z907_Final_opt3.gam to Z907_Final_opt3.log to make it readable for MoCalc2012. Best wishes Michael
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Dear Mostafa, sorry for the delayed answer! Can you send me a copy of your output file? Which version of MoCalc2012 did you use? Greetings Michael
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V4.2.0.3
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Problem is back in 14.29.28
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V4.2.0.2
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V 4.2.0.1
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Hi Hatuey, Entering MRichard.xyz into MoCalc2012 it can be converted to MRichard.zmt, which seems ok. Which dihedral angle would you like to scan? Best regards Michael
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Menu items with checkboxes not working in JSmol
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Hello Hatuey, Top 1: MOPAC's executable name consists of the phrase MOPAC and a version indicator e.g. 7.1 or 2016 giving MOPAC7.1 or MOPAC2016. MoCalc2012 reads this name and determines the version from it. Depending on the version detected it displays the different methods available. Therefore, please check if the name of your MOPAC executable reflects the correct version. Top2: Can you send me a copy of the structure file used to create the input file and the MOPAC input file itself to verify...
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V 4.2.0.0
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MoCalc2012 Tutorial
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V4.1.2.0
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V4.1.1.0
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V4.1.0.5
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V4.1.0.0
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MoCalc2012 Tutorial
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V 4.0.0.3
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V4.0.0.2
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 4.0.0.1
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V 3.1.3.5
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V3.1.3.0
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V 3.1.2.0
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V3.1.1.5
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Obconformer does not return lowest energy conformer
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OBForceField functions ignore convergence criteria
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MoCalc2012 Tutorial
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V3.1.1.1
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Error converting ORCA output files
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Confirmed with latest version 2.4.1 (64bit) on Win10pro 64bit used from the command-line....
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MoCalc2012 Tutorial
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V3.1.1.0
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I think, it is not that easy. There are files that can be locally accessed by Edge:...
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While JSmol works with Microsofts new browser Edge in web applications like FirstGlance,...
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MoCalc2012 Tutorial
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V 3.1.0.0.0
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V 3.0.2.5
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V3.0.2.0
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V 3.0.1.2
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MoCalc2012 Tutorial
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V3.0.1.0
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 3.0.0.0
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V 2.3.9.0
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 2.3.8.5
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 2.3.8.0
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MoCalc2012 Tutorial
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V 2.3.7.0
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 2.3.6.0
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V2.3.0.0
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V2.2.0.0
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MoCalc2012 Tutorial
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