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Based on these literature results, we selected several possible levels of theory: wb97X-V/def2-TZVPPD, PBE0/def2-TZVPPD, or wb97X-D/def2-TZVPPD. wb97X-V was eliminated as analytical gradients are not available in Psi4, and thus post-SCF analysis like polarizabilities cannot be conducted. PBE0/def2-TZVPPD was eliminated due to errors with Psi4’s DDX PCM code with I-containing molecules. wB97X-D/def2-TZVPPD was eliminated due to errors with Psi4’s DDX PCM code with sulfur- and phosphorus-containing functional groups. Ultimately, we will do geometry optimizations at the “default” B3LYP-D3BJ/DZVP level of theory, and single points with saved wavefunctions at the wB97X-D/def2-TZVPP level of theory.

Testing

All of the analysis described below can be found in this Jupyter notebook.

PCM errors with diffuse functions

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