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G4(MP2)-6X: A cost-effective improvement to G4(MP2)

Chan, Bun; Deng, Jia; Radom, Leo


G4(MP2)-6X is developed as a composite procedure with a cost comparable to that of G4(MP2) but performance approaching that of G4. The new procedure is a variant of G4(MP2) that employs BMK/6-31+G(2df,p) geometries and has six additional scaling factors for the correlation energy components. The scaling factors and HLC parameters are optimized using the new E2 set of 526 energies, representing thermochemical properties, reaction energies and barriers, and weak interactions. G4(MP2)-6X achieves...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct100542x


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