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#1 2017-11-27 13:40:10

zulqarnain
Member
Registered: 2017-11-27
Posts: 6

plotting multiple files

Hi everybody
I want to draw multiple files UV spectrum from ORCA TDDFT output file. I tried to follow the instructions given in manual but unfortunately could not follow. Would you guide me, how to generate multiple.txt file for different molecules?
Best regards
Zulqarnain Chaughtai

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#2 2017-11-27 15:56:56

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 42
Website

Re: plotting multiple files

Dear Zulqarnain Chaughtai,

Have you checked section 4.11.6 of the manual? It is very easy, in the file (multiple.txt) you only need to set the path of each ORCA TDDFT output file and corresponding legend text. e.g.
examples\spectra\indigo\ZINDO.out ZINDO
examples\spectra\indigo\TD-PBE0.out TD-PBE0/6-31G*
examples\spectra\indigo\TD-PBE0_TZVP.out TD-PBE0/def-TZVP

Then use the multiple.txt as input file, and plot spectrum with usual steps, you will find all spectrum curves are simultaneously plotted on the same graph.

Best wishes,
Tian Lu

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#3 2017-11-28 08:32:06

zulqarnain
Member
Registered: 2017-11-27
Posts: 6

Re: plotting multiple files

Yes, i tried to follow the instructions given in section 4.11.6. I specified the path of TDDFT outputs in multiple txt file along with legends and then used multiple file as input. Multiwfn successfully loads the input file and then i press 11 to draw spectrum but after that when i press 3 to draw UV spectrum, it gives error, which is
" There are   3 systems
Error: Cannot find C\spectra\graphene9p11h_UV.out
Press ENTER to exit program"
even, i remove this output file from the multiple.txt file and tried again, it gave error for some other output file. Would you guide me, how to handle this problem?

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#4 2017-11-28 11:14:19

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 42
Website

Re: plotting multiple files

Hi,

The path is evidently incorrect. Your file "C\spectra\graphene9p11h_UV.out" should be "C:\spectra\graphene9p11h_UV.out"

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#5 2017-11-29 05:20:26

zulqarnain
Member
Registered: 2017-11-27
Posts: 6

Re: plotting multiple files

thanks a lot.

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