Linda Grabill

3 Questions 15 Answers 0 Followers

Questions related from Linda Grabill

Cause of ORCA crashing at the Cholesky decomposition of the V-matrix step?

I am getting an error during the Cholesky decomposition of the V-matrix step. I thought it was memory, but the program is crashing before utilizing the memory made available to it. I tested it...

09 May 2018 7,453 5 View

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...

19 June 2013 6,589 18 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)...

31 May 2013 2,985 16 View