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  1. acetic acid dimer

    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...

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

    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...


    Closed | Responses: 1

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

    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...

  5. 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..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.