Multiwfn forum

Thank you very much for your reply and for sharing the details. I have followed the same method as you suggested and obtained almost the same graph. However, I observe negative values on the order of 10⁻⁴ near zero, along with some irregular behavior in that region.

If I want to change the number of grid points and the length of the radius, what is the correct way to do so? I suspect that increasing the number of grid points might help resolve this abnormality near zero.

Also, I apologize for these are very basic questions — I am quite new to using Multiwfn.

Thank you for the suggestion. However, my intention is not to check whether the Pauli potential is spherically symmetric or not. What I actually want is to calculate the Pauli potential of atoms and molecules and save its values along the radial direction.

I have used this information given below on page 39 multiwfn manual Multiwfn_3.8_dev.                                                                                                                                                      60 Pauli potential: V. Multiwfn supports two ways to evaluate this function, depending on
"ispecial" in settings.ini:
• ispecial=0: According to Eq. 17 of Comput. Theor. Chem., 1006, 92 (2013), V =  + VESP − VXC
− VW, where  is chemical potential (assumed to be zero by Multiwfn), VESP is electrostatic potential
(as described in Section 2.6) and VXC is exchange-correlation potential (its form is determined by
"iDFTxcsel" in settings.ini, see later).
• ispecial=1: Use original definition, namely ?θ = ?S − ?W = ??S
[?]/?? − ??W[?]/??, where VS is potential of non-interacting kinetic energy functional (S), and VW is potential of Weizsäcker
kinetic energy functional (vW). The form of S can be chosen by "iKEDsel" in settings.ini, see later;
currently only iKEDsel of 3, 5, 7 are supported