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Jacob Sanders edited sectionComputational.tex
almost 10 years ago
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All quantum mechanical Hessian calculations were performed with
QChem~\cite{Shao_2006} version XXX at the DFT theory level using the XXX functional discretized using the XXX basis set. Molecular mechanics calculations were
performed using freely-available open-source Tinker~code using the
{\color{red}XX} force field.
\begin{acknowledgments}
We acknowledge D. Rappoport,
DTRA
Nvidia CCOE
\end{acknowledgments}