Multiwfn forum

cmendoza64

Member

Registered: Yesterday

Posts: 1

Issues with Hirshfeld-I charge calculation

Hello,

I am an undergraduate student who would like to use Multiwfn to compute Hirshfeld-I charges for the BODIPY molecule. I have downloaded Multiwfn_2026.4.10 into a directory on my campus HPC workspace. I have a Gaussian output file of the form <  >.log as my input for multiwfn.

At this point, I have encountered issues with these two approaches:

(a) For my research project, I want all calculations to be done with CAM-B3LYP/6-31G* level of theory and basis. Thus, I first tried allowing multiwfn to invoke Gaussian to generate new .rad files for each atom in BODIPY with these specifications. First, I removed the existing files in examples/atmrad folder. Then I contacted my campus HPC representatives to find the path to the Gaussian executable file and then updated the 'gaupath' variable in settings.ini accordingly
Afterwards I navigated to the directory with the .log file of interest. I entered multiwfn executable + .log file into the command line. I followed prompts (7; 15; 1), and then received this message:

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Some atomic .wfn files are not found in "atmrad" folder in current directory
Now input the level for calculating these .wfn files, e.g. B3LYP/def2SVP
You can also add other keywords at the same time, e.g. M062X/6-311G(2df,2p) scf=xqc int=ultrafine
CAM-B3LYP/6-31G*                                                                                                                      <-- my input
Running: "/opt/unmanaged/gaussian/g16-b01/g16/g16" "atmrad/N-2.gjf" "atmrad/N-2"
No executable for file l1.exe.

Search path GAUSS_EXEDIR is ""
: No such file or directory
Gaussian running may be failed! Please manually check Gaussian input and output files in atmrad folder
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In this case, what is l1.exe ? Is the issue here the path I used for my Gaussian executable?

(b) Since I encountered difficulty invoking Gaussian, I tried to see if I could at least use the existing .rad files in examples/atmrad. With the original contents intact, I copied atmrad into the same directory as my .log file. I then entered the mutiwfin executable + .log file into the command line, followed the prompts....and received a different error message:

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Performing Hirshfeld-I iteration to refine atomic spaces...
Cycle    1
Error: atmrad/N.rad is needed but was not prepared!
Current charge of atom    1(N ):  7.00000000
Note: This error implies that this atom has unusual charge. You should manually provide the corresponding .rad file in "atmrad" folder prior to the calculation. See Section 3.9.13 of Multiwfn manual for detail.
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It seems like the program still tried to invoke Gaussian, or at least did not recognize the atmrad folder I had copied into my working directory. What was my error here?

Thank you for your help

Last edited by cmendoza64 (Yesterday 23:09:52)

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,225

Website

Re: Issues with Hirshfeld-I charge calculation

1 l1.exe is an executable file of Gaussian package, it is indispensible when running Gaussian. Because GAUSS_EXEDIR environment variable was not defined, l1.exe cannot be found. The current issue comes from the fact that Gaussian was not properly installed on the machine actually used for Gaussian calculation.

2 You used a wrong input file. The input file for any wavefunction analysis must contain wavefunction information. For Gaussian users, .fch/fchk, .wfn and .wfx file can be used. Please check Section 2.5 of Multiwfn to gain basic knowledge about input file of Multiwfn.