BAC for dlpno-ccsdt def2-tzvp and wb97xd def2tzvp #412
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dranasinghe
changed the title
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All of the commits in this PR have been included in #404. Therefore, this PR can be closed |
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moving PR form RMG-Py to RMG database
Motivation
DLPNO- CCSD(T) method is use full to calculate thermochemistry parameters of large molecules. The BAC and Atom Corrections are important for accurate thermochemical estimation. BAC correction for DLPO-CCSD(T)/def2-tzvp NormalPNO and wb97xd/deftzvp calculated using https://github.com/cgrambow/bac
algorithm. I only considered neutral molecules for the fitting. I notice cation produced large deviations. So cations were left out form the fitting. Further, rotors were not considered
model chemistry BAC can be used for
DLPNO-CCSD(T)/def2-tzvp//wb97xd/deftzvp NormalPNO
wb97xd/deftzvp//wb97xd/deftzvp
Description of Changes
Atom corrections, Melius-type bond, and Petersson type bond correction were added.