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ReactionMechanismGenerator / RMG-Py Public

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Atom Corrections and Bond additivity Correction for DLPNO-CCSD(T)#1935

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dranasinghe wants to merge 6 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom DLPNO_def2tzvp_BACReactionMechanismGenerator/RMG-Py:DLPNO_def2tzvp_BACCopy head branch name to clipboard

+70-3

Conversation Commits6 (6)Checks Files changed

Commits

Commits on Apr 27, 2020

Atom Corrections ad Bond additivity Correction for DLPNO-CCSD(T)/def2-tzvp normalPNO and wb97xd/def2tzvp were added.
dranasinghe
committed

Commits on Apr 28, 2020

add model chemistry to documentation
dranasinghe
committed
fix-up formatting.
dranasinghe
committed
Merge branch 'master' into DLPNO_def2tzvp_BAC
dranasinghe
authored

Commits on May 9, 2020

add Melius-type bond additivity correction parameters
dranasinghe
committed
Merge remote-tracking branch 'official/DLPNO_def2tzvp_BAC' into DLPNO_def2tzvp_BAC
dranasinghe
committed

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