G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: modifications to G4 and G4(MP2) for the treatment of medium-sized radicals
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]
|Collections||ANU Research Publications|
|Source:||Journal of Theoretical and Computational Chemistry|
|01_Chan_G4-SP,_G4(MP2)-SP,_G4-sc,_and_2010.pdf||919.93 kB||Adobe PDF||Request a copy|
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