Avogadro with ORCA Tutorial: Absorption Spectrum

Описание к видео Avogadro with ORCA Tutorial: Absorption Spectrum

ORCA TUTORIAL: computing excited states - 2

1) CREATE INPUT TO COMPUTE UV-VIS in SOLVENT
2) ANALYZE OUTPUT
3) PLOT ABSORPTION SPECTRUM

C:\ORCA\orca_mapspc.exe filename.out abs -x015000 -x140000 -w200 -n2000
python plot_UVVIS.py filename.out.abs.dat

PDF with Lab Experiment and description: http://scienide2.uwaterloo.ca/~nooije...

Theory and explanations: http://www.chemguide.co.uk/analysis/u...

Github with the link to the python script: https://github.com/Ianiusha/Uselfuls_...

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