Tags: tool:qclab

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  1. Saving simulations

    Q&A|Closed | Responses: 1

    Hello,

    At the end of my simulation, the molecular model is opened in a specific viewer but not directly in QC-Lab.

    In this case, how can I save my simulation...

    https://nanohub.org/answers/question/2369

  2. New GAMESS website

    Q&A|Closed | Responses: 5

    The URL for the GAMESS website has changed to https://nanohub.org/answers/question/2244

  3. How to save my simulations after each geometry optimizations ?

    Q&A|Closed | Responses: 1

    Hello,

    Why I cannot save my simulations after each geometry optimizations ?

    It is like if the molecular viewer is not always displayed at the end of my...

    https://nanohub.org/answers/question/1933

  4. How to visualize my structure ?

    Q&A|Closed | Responses: 1

    Hello,

     

    I can make molecular simulations on your tool but I cannot visualize my structure after the geometry optimization ?

    Thanks in advance,

    K....

    https://nanohub.org/answers/question/1929

  5. acetic acid dimer

    Q&A|Closed | Responses: 1

    I need help coming up with the corrdinates for acetic acid dimer… i tried this: in cs C1 6(-3,1,0) H1 1(-3,2,0) H1 1(-3,0,0) H1 1(-4,1,0) C2 6(-2,1,0) O3 8(-1,2,0) O4 8(-1,0,0) H4...

    https://nanohub.org/answers/question/1001

  6. Saving/Exporting Data from QC-Lab to my computer?

    Q&A|Closed | Responses: 1

    Is there a way to save/export the data from the virtual machine (or whatever it is) on the nanoHUB servers to my computer? Specifically, I want to get the coordinates for my optimized geometry...

    https://nanohub.org/answers/question/801

  7. WHAT IS THE INPUT FORMAT FOR QC LAB?

    Q&A|Closed | Responses: 1

    https://nanohub.org/answers/question/800

  8. Why Gamess is not accepting user defined gaussian basis?

    Q&A|Open | Responses: 1

    1. GAMESS fails to converge the gaussian 2003 output geometry- ESPECIALLY IN THE CASE OF TRANSITION METAL COMPLEXES! 2. At this site I could not use LANL2DZ or CRENBL ECP basis set. Any one...

    https://nanohub.org/answers/question/155

  9. Baudilio Tejerina

    Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...

    https://nanohub.org/members/8744