Spatially restricted Double Z-Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets |
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Authors: | Victor García Jesús Sánchez-Márquez Estefanía Torres David Zorrilla Manuel Fernández |
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Institution: | Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, Cádiz, Spain |
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Abstract: | As 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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Keywords: | ab-initio calculations box orbitals confined systems Gaussian expansion spatially restricted basis functions |
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