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grimme-lab / CPCM-X

Extended conductor-like polarizable continuum solvation model
GNU Lesser General Public License v3.0
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Implemented a rough PR-EOS model... #6

Closed MtoLStoN closed 3 years ago

MtoLStoN commented 3 years ago

to approximate vdW interactions in the gas phase.

Need to reoptimize Parameter and implement additional PR-EOS equations. Added a small logKow script to determine log P values.

Signed-off-by: MtoLStoN 70513124+MtoLStoN@users.noreply.github.com