Multiwfn forum

may01dz

Member

Registered: 2018-07-17

Posts: 54

The net charge of this system is quite large

Hello, sir
I got the following error message:

!! Warning! Warning! Warning! Warning! Warning! Warning! Warning! Warning !!
The net charge of this system is quite large (  196)! Probably ECP is employed while you forgot to
Press ENTER button to continue

Does this error affect my plans to obtain the STM image of my compound?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: The net charge of this system is quite large

This doesn't affect simulating STM image. However, if you need to compute such as ESP and atomic charges, you have to fix this warning, since these quantities involve nuclear charges.

If you are using .molden file, to solve this warning you should manually edit .molden file as mentioned in the prompt on screen.

may01dz

Member

Registered: 2018-07-17

Posts: 54

Re: The net charge of this system is quite large

Thank you very much.

First, the full error message was as follows:

The net charge of this system is quite large (  196)! Probably ECP is employed while you forgot to modify the atomic indices in [atoms] field of the .molden file to actual nuclear charges, in this case some analysis results will be problematic! Please check "Molden" part of Section 2.5 of Multiwfn manual to understand why and how to modify the file"

And it looks like I only read part of it:
"!! Warning! Warning! Warning! Warning! Warning! Warning! Warning! Warning !!
The net charge of this system is quite large (  196)! Probably ECP is employed while you forgot to"

And that's why I instantly rushed to ask the question.

My sincere apologies, because this fundamental question has been asked and has been sufficiently responded. The answer can be properly obtained from the link below:

http://sobereva.com/wfnbbs/viewtopic.php?pid=721

sorry once again