How does RegioSQM work?
RegioSQM finds the aromatic CH group with the highest proton affinity estimated by the PM3/COSMO method using the MOPAC program. A manuscript describing the method is in preparation.
Why do the calculations take so long?
The calculations are run on four CPUs on a CPU cluster shared with others. Your calculation wont start until CPUs become available.
Can I submit more than one molecule at once?
No. If you need to run a lot of molecules, please download the code (see next question) and run on your own computer.
Can I run RegioSQM on my own computer?
Yes, the source code is made freely available and hosted on GitHub. github.com/jensengroup/regiosqm.