Multiwfn forum / When ECP is used, net charge is introduced in Fuzzy atomic analysis.

Re: When ECP is used, net charge is introduced in Fuzzy atomic analysis.

dummy@example.com (TBHU4566) — Mon, 06 Dec 2021 02:32:53 +0000

Dear Tian Lu,
Thank you for your help!! I change the Multiwfn version from 3.7 to 3.8. The problem has been solved.

Best wishes,
Bo Tang

Re: When ECP is used, net charge is introduced in Fuzzy atomic analysis.

dummy@example.com (sobereva) — Fri, 03 Dec 2021 11:08:31 +0000

I don't find this problem in using subfunction 2 of main function 15.

This is my modified .molden file

I am using latest version of Multiwfn and ORCA 5.0.1. Please make sure you are using latest version of Multiwfn.

When ECP is used, net charge is introduced in Fuzzy atomic analysis.

dummy@example.com (TBHU4566) — Fri, 03 Dec 2021 08:10:57 +0000

Recently, I do some test by ORCA. The system is an I2(iodine) molecule. I transfer the .gbw to .molden file. And I also change the nuclear charge of I from 53 to 25. But when I use Fuzzy atomic analysis (function 15 in Multiwfn), wrong dipole moment is obtained. And the net charge is -56.0000. If I change the nuclear charge of I to 53, the net charge is +56.0000. I don't know why?