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It seems that I had saved my output files into wrong folder.
I am now able to calculate dipole moment.
Thank you very much for the kindness!!
I really appreciate the program.
Thank you very much for quick response!!
I followed the example from manual section 4 and manually input the keywords in gaussian to calculate TDDFT.
In Multiwfn, I am able to input .fch file to proceed. However, I have trouble entering the output files: it shows the error messege that it "Cannnot find this file, please input again",
even though the output file is in the same folder as .fch file.
Do you have any idea why this is happening?
I tried the example files of "D-ppi-A", and they work without any problem.
Best regards
Hi,
I'm a postgraduate student who is totally new to quantum chemistry calculation, and currently having trouble calculating transition moment of certain molecules.
I used Gaussian09/GaussView16 to calculate data shown below:
1. Geometry optimization of the ground state molecule using DFT.
2. Excited state of the optimized molecule using TDDFT by job type of "Energy"
Then I converted the result of data2 to ".fch" and tried to run a calculation in Multiwfn.
The commands I tried were:
18 // Electron excitation analysis
5 // Calculate transition electric dipole moments between...
However, after command 5 the program tells me to input path of Gaussian output file and I don't know what to do.
Does this mean that data2 calculated by Gaussian is invalid for the dipole moment calculation?
I apologize in advance if this question was too basic to ask on this forum.
Best regards
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