Tags: tool:qclab

All Categories (1-6 of 6)

  1. Molecular Modeling and Electronic Structure Calculations

    01 May 2017 | Teaching Materials | Contributor(s): George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The...

    http://nanohub.org/resources/26454

  2. 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...

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

  3. 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...

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

  4. WHAT IS THE INPUT FORMAT FOR QC LAB?

    Closed | Responses: 1

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

  5. 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...

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

  6. 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...

    http://nanohub.org/members/8744