Multiwfn forum

axeljr7

Member

Registered: 2023-07-31

Posts: 18

computing ESP

Dear All,
for computing total electrostatic potential (ESP) based on the equation written in the Multiwfn manual (section 12, page 25), does anyone know for the second integral, how the singular points are treated? For example, electrostatic potential at a point x1,y1,z1 due to electron density in the exact same point will be infinity. Does multiwfn use a damp function or compute only out of a cut-off or other tratment?
Thanks in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: computing ESP

Please check Phys. Chem. Chem. Phys., 2021, 23, 20323, which describes the algorithm of evaluating ESP used by current version of Multiwfn.

axeljr7

Member

Registered: 2023-07-31

Posts: 18

Re: computing ESP

Please check Phys. Chem. Chem. Phys., 2021, 23, 20323, which describes the algorithm of evaluating ESP used by current version of Multiwfn.

many thanks. Very interesting and helpful work.