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Is your feature request related to a problem? Please describe.
Not sure if this is a bug report or a feature request. I can see in the source code that the UV/Vis and CD spectra are read from an ORCA 6 output file, but the spectra cannot be plotted. The option Analysis > Import Spectra is greyed out when opening an ORCA output file. This can be reproduced on both Linux and macOS with the release binaries
Should Avogadro be able to plot these spectra or will this be a new feature? It would be a great if Avogadro could add this functionality.
Additional context
In order to generate UV/Vis + CD specra, one can use the following input
! B3LYP def2-SVP
%tddft
NRoots 10
end
* xyz 0 1
C -0.82081 0.98705 0.00000
Cl -0.02081 0.73868 0.66575
F -0.49821 1.75138 -0.67574
Br -1.10610 0.11771 -0.55475
H -1.65812 1.34044 0.56475
*
Avogadro version:
Is your feature request related to a problem? Please describe.
Not sure if this is a bug report or a feature request. I can see in the source code that the UV/Vis and CD spectra are read from an ORCA 6 output file, but the spectra cannot be plotted. The option
Analysis > Import Spectra
is greyed out when opening an ORCA output file. This can be reproduced on both Linux and macOS with the release binariesShould Avogadro be able to plot these spectra or will this be a new feature? It would be a great if Avogadro could add this functionality.
Additional context
In order to generate UV/Vis + CD specra, one can use the following input
The relevant sections of the output file are
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