I am interested in running functional group intramolecular SAPT. Following F/I-SAPT: Functional Group and/or Intramolecular SAPT I can execute the SAPT example and also run fsapt.py just fine.
For the FISAPT example of the diol, it does not specify if creating fA.dat and fB.dat and then running fsapt.py is necessary. Is it, or is simply looking at the “SAPT results” section of the .out file sufficient?
If I do need to run the fsapt.py script, what format should I use for the fA.dat / fB.dat? I have not found any examples of this.