Hello all,
I need to run PES scans on aromatic dimers in turbomole for consistency with our other calculations. I prepared the tmole.in file as the sample input file shows in the documents folder, but got an error from the tmole.plx script file:
"'main::frimp2prepout' used only once"
This comes from line 1351 in the script file. We are using DFT methods.
My guess is that it's an installation or general script file error, but as this is my first attempt at a PES scan using Turbomole, I need to be sure on where the breakdown is occurring.
Thanks in advance!
cj