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Determination of the basis set superposition error with “DZP” basis sets in SCF calculations: CO + H2, NH3 + H2, H2 + H2

L Kurdi, E. Kochansk, Geerd H. F. Diercksen

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Key concepts: Counterpoise, Basis (linear algebra), Basis set, Superposition principle, Dipole, Chemistry, Quadrupole, Basis function

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Determination of the basis set superposition error with “DZP” basis sets in SCF calculations: CO + H2, NH3 + H2, H2 + H2 — Research Paper | ScholarLens