Simulate IR and Raman Spectrum using Gaussian and GaussSum

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Simulate IR and Raman Spectrum using Gaussian and GaussSum

Рет қаралды 3,319

Күн бұрын

In this webinar, graduate student Edwin Caballero shows how to simulate IR and Raman spectrum using the Gaussian program, GaussSum interface, and GaussSum software.
Gaussian is a computational chemistry software used to simulate properties for molecules. It is a very useful tool to develop educated guesses for your research and even for research projects themselves!
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CHAPTERS
00:00 Intro
00:45 Creating Molecule
05:07 Simulating IR and Raman spectra
07:07 Determining Method
18:34 Submitting job
22:52 IR and Raman outputs
26:01 Exporting IR and Raman
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#Gaussian #GaussView #GaussSum #ComputationalChemistry #simulation #CCS-CISAC

Пікірлер: 6

@a---d6335 Жыл бұрын

Thank You! Such a good tutoial!

@cuneytdemirer269 4 ай бұрын

Awesome!

@jainsanjay470 Жыл бұрын

helpful

@atd9945 8 ай бұрын

does this work on crystal structure as well?

@hamidirachid9953 Жыл бұрын

How can this be useful in chemometrics

@ccscisac5607 Жыл бұрын

Hello there! Simulating the molecule of interest for your research is good to identify vibrational modes and have a good educative guess of how its spectrum will look like. If you already know this and want to explore variation, classification or regression, simulating might not be as relevant. However, I have used simulated spectra and manually changed its baseline and/or intensity to simulate artifacts. This helped me visualize why the scores and loadings plot behaved in specific ways. Hope this helps! - Edwin