A NICS-based multi-dimensional method to visualise areas of aromaticity and antiaromaticity in molecules. NICS values are calculated using Gaussian. Developed as part of an MChem project at Loughborough University.
When testing the 2d_ga_gen script, it was discovered that it would only append Bq coors correctly if they were specified in the xy plane. If attempting to append in other planes, it would only generate a 1d array and many atoms were duplicated. I have written a quick fix utilising argparse, but I would prefer if it could work as intended without the usr having to specify the plane themselves with an argparse argument.
Details of the current fix can be found in 38f54ac
@felixplasser if it's ok with you, I'm going to leave this for now and focus on finishing the 2d contour plot
Gaussian doesn't like files containing more than 100 or so Bq atoms, so the generator scripts are going to split the job into files containing maximum 100 Bqs