Linda Grabill

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Questions related from Linda Grabill

Having problems running dftb on Gaussian 09 (G09), version rev. B.01 and C.01?

***NOTE: If you are running version A.01, contact Gauss. You may not be able to run these calculations. I ran into an issue trying to run dftb.org parameter files on G09 and found questions...

06 June 2013 2,067 15 View

Anyone know how accurate scf=qc is for a single point calculation when convergence is lowered (5) in Gauss 09?

I am trying to run single point calculations on Gauss 09 for Mulliken population analysis on large graphene/graphite (940-1411 atoms). I was having difficulty with memory issues (single CPU lic)...

05 May 2013 6,302 16 View

What is the standard length of time for abinitio w/ MP2, 250 basis sets(6-311++G**), 441 primitives to reach convergance?

I am about 3 weeks into run time on the program and was trying to figure out if this is about standard or if I need to upgrade to a better computer for such calculations.

07 July 2012 3,381 29 View