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G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: modifications to G4 and G4(MP2) for the treatment of medium-sized radicals

Chan, B; Coote, Michelle; Radom, Leo

Description

The G4-SP and G4(MP2)-SP procedures are introduced, as alternatives to G4 and G4(MP2), to overcome shortcomings associated with the treatment of spin polarization (SP) in large open-shell systems. The new methods employ a converging SP term, to replace the diverging A′ treatment used in the G4 and G4(MP2) formulations. The G4-SP and G4(MP2)-SP procedures have mean absolute deviations (MADs) from experimental energies of 3.49 and 4.37 kJ mol-1, respectively, for the G3/05 test set, which are...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/60527
Source: Journal of Theoretical and Computational Chemistry
DOI: 10.1021/ct100266u

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