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… energy of methane with nvalchemi-toolkit-ops.
…O-CSR conversion function
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chrisiacovella
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A few minor, non-blocking comments. I think once these are addressed we can merge. Reach out on slack if any of my comments aren't clear.
…included in the core output regarding d3 engine
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Pull Request Summary
Provide a brief description of the PR's purpose here.
Key changes
Implemented another option (nvalchemiops) for dftd3 dispersion correction calculation.
Associated Issue(s)
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