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yes Prof. Lu. I was using Multiwfn 3.7. Now I installed 3.8 dev. It is working fine in that.
Thanks.
I faced a peculiar problem with MultiWfn.
I had to analyze the output of two tddft calculations.
I have used the following sequence of inputs:
outfile1
18
15
n
0
r
outfile2
18
15
n
0
q
The results printed on the screen for the second analysis (outfile2) was same as that obtained for outfile1.
It appears that the program is not resetting the parameters while loading a new output file using the command 'r'.
I had faced the same problem on using batch method with the above sequence of input.
Both the tddft output files were generated as suggested.
Justin
I understand. Thank you very much.
Justin
Thank you Prof. Lu Tian for your suggestion. I have been using recently Multiwfn for the calculation of Sr and Sm and related indices.
It appears that you have not included the PhiS index calculation in Multiwfn. It is fine.
Thanks again.
Justin
Is it possible to calculate patial overlap between detachment and attachment densities (φS Descriptor) as described in J. Chem. Theory Comput. 2014, 10, 3896?3905.
Thanks for the support.
Justin
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