User Activity

  • Posted a comment on discussion General Discussion on MoCalc2012

    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

  • Posted a comment on discussion General Discussion on MoCalc2012

    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

  • Committed [f6c2b9]

    V4.2.0.3

  • Posted a comment on ticket #599 on Jmol

    Problem is back in 14.29.28

  • Committed [24ffa9]

    V4.2.0.2

  • Committed [3db10e]

    V 4.2.0.1

  • Posted a comment on discussion General Discussion on MoCalc2012

    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

  • Created ticket #599 on Jmol

    Menu items with checkboxes not working in JSmol

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Personal Data

Username:
yodah134
Joined:
2007-06-15 16:33:04
Location:
CET

Projects

This is a list of open source software projects that Michael Kausch is associated with:

  • Project Logo MoCalc2012 GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4 Last Updated:

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