Abstract
AbstractAs part of previous studies, we introduced a new type of basis function named Simplified Box Orbitals (SBOs) that belong to a class of spatially restricted functions which allow the zero differential overlap (ZDO) approximation to be applied with complete accuracy. The original SBOs and their Gaussian expansions SBO‐3G form a minimal basis set, which was compared to the standard Slater‐type orbital basis set (STO‐3G). In the present paper, we have developed the SBO basis functions at double‐zeta (DZ) level, and we have assessed the option of expanding the SBO‐DZ as a combination of Gaussian functions. Finally, we have determined the quality of the new basis set by comparing the molecular properties calculated with SBO‐nG with those achieved with some standard basis sets.
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