Monomer geometry relaxation and the basis set superposition error
作者： I Mayer , PR Surjan
DOI: 10.1016/0009-2614(92)85415-7
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摘要: Abstract Possible generalizations of the Boys—Bernardi counterpoise correction scheme to case relaxed monomer geometries is discussed. It emphasized that relaxation energy should be calculated in basis free monomers, because it becomes ambiguous supermolecule basis.
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