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How to save my simulations after each geometry optimizations ?
Closed | Responses: 1
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...
How to visualize my structure ?
I can make molecular simulations on your tool but I cannot visualize my structure after the geometry optimization ?
Thanks in advance,
Molecular Modeling and Electronic Structure Calculations
01 May 2017 | 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 molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...
acetic acid dimer
I need help coming up with the corrdinates for acetic acid dimer… i tried this:
Saving/Exporting Data from QC-Lab to my computer?
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...
WHAT IS THE INPUT FORMAT FOR QC LAB?
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...