Posts by Hossa

Hossa · Multiwfn and wavefunction analysis

Thanks for the super-fast response.

Now I see, I am using Orca, seems to me I should have used 'tprint 1E-8' in input file? Can this be the problem?

I will try to attach the files, is possible, after compression the molden file is 90 Mb.

Hossa · Multiwfn and wavefunction analysis

Hi,

Thanks for the great work on Multiwfn.

When I compute the charge-transfer spectrum (main menu 18 and then 16), I do indeed get the decomposed spectrum, but the sum of all the decomposed spectra does not add up to the total spectrum, by far not. Is this expected? At least the figure on p. 736 of the manual seems to suggest that the sum of the decomposed spectra does add up to the total one.

Best regards,

Hossam

Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis ? charge-transfer spectrum ? 2021-11-25 14:31:03

#2 Multiwfn and wavefunction analysis ? charge-transfer spectrum ? 2021-11-25 14:15:33

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