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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...
acetic acid dimer
Closed | Responses: 1
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...