Multiwfn forum

mburgos

Member

Registered: 2021-10-22

Posts: 2

unreasonable charge for CHELPG

Dear Prof Tian
I am a new user of Multiwfn.
When running excercise 4.7.1 (CHELPG charges with ClF3.wfn file I get the following output:

For excercise 4.7.7, using dopamine.fchk obtained with g16 I also get unreasonable charges:

I have Multiwfn installed on Ubuntu 16.04.7 LTS

Any help will be really appreciated.

Maxi

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: unreasonable charge for CHELPG

Please provide more information
1 Which version of Multiwfn did you use? Show me update date of the code, which can be found when Multiwfn just boots up
2 How did you obtain the dopamine.fchk? Please show me Gaussian version and keywords
3 How was the electrostatic potential (ESP) calculated? Multiwfn can use its own code to compute ESP (default case), and also supports invoking cubegen utility in Gaussian; for the latter case, please show me the Gaussian version.
Please also provide me the link for downloading your .fchk file, so that I can better check the reason.

mburgos

Member

Registered: 2021-10-22

Posts: 2

Re: unreasonable charge for CHELPG

I had wrong diffined gaupath, cubegenpath & formchkpath in setting.ini.
Now I declared them properly and get the write results!!
Sorry for this mistake.
Your program is really great!!
Maxi