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Add more functionals, basis sets and dispersion corrections. #1

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merged 2 commits into from
Dec 21, 2021
Merged

Add more functionals, basis sets and dispersion corrections. #1

merged 2 commits into from
Dec 21, 2021

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yakutovicha
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@yakutovicha yakutovicha requested a review from eimrek December 21, 2021 17:05
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eimrek approved these changes Dec 21, 2021
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Looks good! Everything I have regularly used is there. One option to consider for the future is to possibly also allow for a custom selection based on a string? However, checking for validity of the input might be slightly non-trivial.

@yakutovicha yakutovicha merged commit ca0ec77 into master Dec 21, 2021
@yakutovicha yakutovicha deleted the feature/more-functionals-and-basis-sets branch December 21, 2021 20:16
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@eimrek eimrek eimrek approved these changes

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@yakutovicha @eimrek