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#1 2019-09-11 09:56:03

ozser
Member
Registered: 2019-09-11
Posts: 4

Simulating UV-Vis spectra using ORCA and Multiwfn

Hi!
I am trying to generate UV plot from a tddft calculation generated  by orca411 (.out file). I follow the example available at http://sobereva.com/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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#2 2019-09-11 10:36:35

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

Dear Ozser,

Please update to the latest version of Multiwfn and retry. If latest version also doesn't work, probably the keywords you used are incompatible with the spectrum plotting module of Multiwfn, please upload your ORCA output file or send it privately to my E-mail (sobereva[at]sina.com), I will check the reason.

Best,

Tian

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#3 2019-09-11 10:52:42

ozser
Member
Registered: 2019-09-11
Posts: 4

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

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

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#4 2019-09-11 15:09:22

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

Dear Ozser,

It is best to compress the output file and send it to me. Based on your keywords, I cannot easily figure out the reason why Multiwfn fails to plot spectrum for your file.

Best,

Tian

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#5 2019-09-12 05:33:39

ozser
Member
Registered: 2019-09-11
Posts: 4

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

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

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#6 2019-09-12 12:45:21

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

Dear ozser,

The reason is that your ORCA output file is in Unicode encoding, however Multiwfn can only parse text file in ASCII encoding. You can use some softwares such as Ultraedit to convert the file to ASCII (File - conversions - Unicode to ASCII).

If your file was generated under Powershell environment, it is worth to note that the text file produced via redirection is in Unicode by default, you can configure Powershell to make ASCII as the default encoding (the steps can be easily found via Google). Alternatively, you can use "cmd" terminal instead, the redirected text file is always in ASCII.

Best,

Tian

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#7 2019-09-12 13:21:46

ozser
Member
Registered: 2019-09-11
Posts: 4

Re: Simulating UV-Vis spectra using ORCA and Multiwfn

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

Best,
ozser

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