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Basis set superposition effects on properties of interacting systems. Dipole moments and polarizabilities |
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| Authors: | Gunnar Karlström Andrzej J Sadlej |
| Institution: | (1) Chemical Center, Physical Chemistry 1, University of Lund, S-220 07 Lund, Sweden;(2) Chemical Center, Physical Chemistry 2, University of Lund, S-220 07 Lund, Sweden;(3) Present address: Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, PL-01 224 Warsaw 42, Poland |
| Abstract: | Basis set superposition effects which are not removed by the counterpoise correction are shown to modify the electric properties of interacting subsystems and influence indirectly the calculated interaction energies. The role of these higher-order basis set superposition effects is illustrated by the calculation of the water molecule dipole moment and polarizability in the basis set of the water dimer. |
| Keywords: | Basis set superposition effect Molecular properties Molecular interactions |
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