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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.
M
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.
M
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.
Pages: 1