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    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

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    #1 Re: Multiwfn and wavefunction analysis Simulating UV-Vis spectra using ORCA and Multiwfn 2019-09-12 13:21:46

    Dear Tian,
    Thank you very much for pointing out the problem, it works now. I appreciate your help and support a lot!

    Best,
    ozser

    #2 Re: Multiwfn and wavefunction analysis Simulating UV-Vis spectra using ORCA and Multiwfn 2019-09-12 05:33:39

    Dear Tian,

    File is large to be emailed, so I uploaded it on my google drive. Please check your email for link.
    Thank you,
    ozser

    #3 Re: Multiwfn and wavefunction analysis Simulating UV-Vis spectra using ORCA and Multiwfn 2019-09-11 10:52:42

    Dear Tian,
    Thanks for the reply. I am using latest version 3.7. .out file is quite large but i will try to email. Input is like:
    !  TightSCF B3LYP RIJCOSX D3BJ  cpcm(ch2cl2)
    ! PrintBasis Def2-TZVP    Def2/J
    ! Grid7 NoFinalGrid
    ! GridX7
    %maxcore 3000
    %output
    Print[ P_Basis ] 2
    Print[ P_MOs ] 1
    end
    %pal
    nprocs 4
    end
    ! Normalprint
    %tddft
         nroots 30 # the number of excited states to be calculated.
         maxdim 10 # the maximum dimension of the expansion space in the Davidson procedure divided by Nroots.
         TDA FALSE
    DoNTO true
    end #tddft
    * xyz 0   1

    Best,
    Ozser

    #4 Multiwfn and wavefunction analysis Simulating UV-Vis spectra using ORCA and Multiwfn 2019-09-11 09:56:03

    ozser
    Replies: 6

    Hi!
    I am trying to generate UV plot from a tddft calculation generated  by orca411 (.out file). I follow the example available at http://www.shanxitv.org/485
    Unfortunately after loading my .out file and choosing option 3 to plot spectrum on screen, Multiwfn shuts down. A screenshot is attached. I can use the very same .out file without any problem with gabedit or chemcraft. Any Help is appreciated.

    Best.
    Ozser


    Multiwfn-UV-plot-orca-error.png

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