Any suggestion on how to calculate Polar surface area PSA from .chk or .fchk from QM calculation?

22 December 2023 0 562 Report

Hi all,

I'm looking for a method to calculate PSA from .fchk of QM calculation software like Gaussian 16, I already know the method based on very popular paper by Peter Ertl, but I have multiple 3D conformations so I need 3D PSA based on electron density.

I know multiwfn software, but when I compare the PSA value output (from quantitative analysis module 12) with the TPSA values taken from pubchem, which are based on the Ertl work, these values are completely different, and I don't know why.

The literature seems to be lacking this information,

Cheers!

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