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Jaime Fernández Rico, Rafael López, Ignacio Ema and Guillermo Ramírez Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets International Journal of Quantum Chemistry 114

Version of Record online: 3 MAR 2014 | DOI: 10.1002/qua.24657

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Cusp conditions for wave function and density are examined for atoms and molecules including conditions on the dipole terms. For Slater basis sets, errors of spherical terms usually decrease with nuclear charge increases, and are smaller than errors of the dipole-type components. In practice, improvements in the computational method or in the basis set do not automatically guarantee a better fulfillment of the cusp conditions.

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