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Re: unreasonable charge for CHELPG

dummy@example.com (mburgos) — Tue, 26 Oct 2021 12:09:57 +0000

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

Re: unreasonable charge for CHELPG

dummy@example.com (sobereva) — Sat, 23 Oct 2021 21:36:13 +0000

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.

unreasonable charge for CHELPG

dummy@example.com (mburgos) — Fri, 22 Oct 2021 16:46:10 +0000

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