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file_to_feed_sp3ctrum.in
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file_to_feed_sp3ctrum.in
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Input file with UV-vis Sp3ctrum P4tronus 1.1 parameters
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Declare all the files you want to make a spectrum (these files will have their oscillators combined and only one
spectrum will be formed).
Type all on a line, separated by commas:
-> teste1.log, teste2.log
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Type the base name for the output files (If the name has more than one word, separate them by '_' and not by space):
-> teste_name
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Type the beginning of the wavelenght range and the end (in nm), separated by commas (only integers or decimals):
-> 150, 350
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Number of points for wavelenght range:
-> 2000
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Full Width at Half Maximum of peaks (cm^-1):
-> 3226.22
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Chart Title? If you do not want the title in the graphic leave it blank (only with the ->):
-> Teste
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Plot System
You can print using Gnuplot (better graphic, however you need to have gnuplot installed,
it only works on macOS and Linux)
Pyplot (you need to have Matplotlib installed, you can install with the pip: `pip3 install matplotlib`)
Make an X inside the parenthesis of the chosen system:
( ) Gnuplot
( X ) Pyplot
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