Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1817891
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A systematic study of the deviation from size consistency of the multireference second-order Moller-Plesset perturbation theory (MRMP2) method is presented. The size-consistency error is shown to depend on the number of monomers in a supermolecule calculation, size of basis set, number of correlated valence electrons, and size of active space. HF, F-2, and N-2 are used as test cases, with stretched bonds, to include simple, well-defined multireference character. This is essential in ensuring that MRMP2 is being tested as a multireference method. It is concluded that the MRMP2 and other multireference perturbation theory methods can exhibit significant size-consistency errors, and that the size of the error depends on the manner in which the perturbation theory is implemented. (C) 2005 American Institute of Physics.
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