Frequently Asked Questions
- The job with the wave function file don't run and gives the following error message, Error at the end of the file, END DATA not found after molecule information": the WFN file generated from the Gaussian program does not support ECP basis properly (the ECP
data is treated as a second “basis set”, and it is necessary to remove it manually from the wfn file so as to describe valence electrons only). You should prefer in that case the more recent WFX file format (which can be generated using the Ouput=WFX option in Gaussian).
- Installing IGMPlot on MacOS gives the following error at compilation time: clang: error: unsupported option '-fopenmp' :
On MacOS machines, it might be useful to install a gcc (g++) version different from the one provided within the compiler front end 'Clang' which until now has not built-in support for OpenMP. You might install gcc with the command: 'brew install gcc ' (see the documentation)
- I'm trying to use IGMPlot with large files (4 GB and 8GB)... an error occurs with Segmentation fault (using or not OpenMP): when the number of atoms exceeds 999, make use of wfx instead of wfn input file
- I am trying to run the protein-ligand interaction files for IGMPlot, but it is showing error as: KEYWORD "INCREMENTS" followed by a blank line or found at least twice. No blank line must be present after the last keyword.
- I have tried to calculate IBSI for all of the bond involved and after 5 seconds, I got nothing. The problem was the carriage characters present in your WFN input file (one way to fix this is to use the command dos2unix).