Multiwfn forum

Fayzullin

Member

From: Russian Federation

Registered: 2022-07-04

Posts: 1

Calculation of electrostatic potential when using basis with pseudopot

I would like to know the validity of the results of the electrostatic potential calculation when a pseudopotential basis (def2TZVP) is used for the analysis. The heavy atom is platinum or iodine. The file used for the calculation has the format fchk. The Multiwfn manual says that when the pseudopotential is used to calculate the electrostatic potential, Z is set to the number of electrons explicitly represented. However, it is not clear to me if the electrostatic potential is calculated correctly or if additional steps are needed. Perhaps a hand modification of the file is required, or perhaps such calculations are not expected at all in the case of the pseudopotential basis.

Thanks in advance for the clarification!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Calculation of electrostatic potential when using basis with pseudopot

Hello,

Multiwfn is able to correctly calculate ESP when fch file was generated with use of ECP. Don't worry about it.

best,

Tian