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Re: Delta_r calculations error

dummy@example.com (sobereva) — Thu, 24 Jul 2025 16:44:48 +0000

As illustrated in the example in Multiwfn manual, you should load .fch/fchk file when Multiwfn boots up, and load .out/log file only after entering subfunction 1 (hole-electron analysis) of main function 18.

Re: Delta_r calculations error

dummy@example.com (monicamoralm) — Thu, 24 Jul 2025 07:37:14 +0000

Hello,

I initially uploaded the gaussian *.log file to the program. The software screen opened, I selected option 18 and it automatically loaded the *.fchk file. I selected option 4, as well as one of the excited levels and it gave me 0.000 as the result (attached screenshot).

I have re-downloaded the software several times and it does not work. I can create a link with the files.

Re: Delta_r calculations error

dummy@example.com (sobereva) — Wed, 23 Jul 2025 22:56:43 +0000

According to your description, calculation can be normally finished with the same files before, so there should be something wrong in your commands, or you incorrectly modified settings.ini, I can hardly imagine any other reason. The Gaussian keywords you shown are correct.

If you are really confused, please upload all relevant files and share the downloading link, and show me all commands you inputted in Multiwfn, I will check.

Re: Delta_r calculations error

dummy@example.com (monicamoralm) — Wed, 23 Jul 2025 21:03:02 +0000

Hello again,

I think there is something wrong with the software, because the parameter was calculated for me before and now, with the same files that worked before, now it does not calculate it. I think the problem is in the program.

The input I use is the following:
# td=(nstates=20) IOp(9/40=4) M062X/6-31+G** formcheck.

I have tried with files where I calculated delta_r before and now it does not calculate anything.

Re: Delta_r calculations error

dummy@example.com (sobereva) — Wed, 23 Jul 2025 12:04:56 +0000

Hello,

I think the input file you used is incorrect. Please carefully check the example in Section 4.18.1 of Multiwfn manual.

Delta_r calculations error

dummy@example.com (monicamoralm) — Wed, 23 Jul 2025 07:51:50 +0000

Dear colleagues,

I am trying to calculate delta_r index to measure charge-transfer lenght, and I don't know why it doesn't calculate it. I include the corresponding IOPs (IOp(9/40=4)) and I always get delta_r=0. Has it happened to you too? Could you help me to calculate delta_r?
Thanks.