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Results tagged with computational-chemistry
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user 1682
For questions about computational chemistry.
10
votes
2
answers
152
views
How to create a differential spectrum from two simulated spectra, calculated by two differen...
In my bachelor thesis, I compare simulated IR-spectra computed by different basis sets. The simulated spectra from sets like cc-pVTZ and cc-pVQZ are too similar to compare them by plotting them next t …
- 589
10
votes
3
answers
580
views
Which DFT functional should I use to simulate spectra of pesticides?
I am mainly searching for functionals to calculate spectra of pesticides. I found the benchmark test from Goerigk and Grimme$^1$, but don't understand which of the functionals suits my purpose the bes …
- 589