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Software to obtain spatially localized functions from different radial functions

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We have developed an algorithm that enables simplified box orbital functions (SBO) to be obtained with optimized coefficients by fitting them to functions of many types. SBOs are a linear combination of radial functions useful in quantum chemistry calculations which can be spatially restricted (defined in \(0 \le r < r_{0}\) interval, and zero for \(r \ge r_{0}\)). The algorithm proposed makes it possible to obtain the optimal radius \(r_{0}\) and the coefficients of the SBOs of any number of terms from the functions to be fitted, but also allows the user to define a particular radius r and calculate the coefficients of the combination of terms of the SBOs. SBOs have proved to be useful in the calculation of molecular properties, and can reduce the complexity of the integral calculations, especially in huge chemical systems such as atomic clusters. These types of functions are also adequate for studying confined systems such as molecules in solution or big chemical systems such as atomic clusters. In addition, while carrying out the examples presented in this study we have tested the suitability of SBO functions to calculate molecular reactivity, showing that the basis functions provide results as good as the basis sets typically used for this kind of calculations.

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Correspondence to David Zorrilla.

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Sánchez-Márquez, J., García, V., Zorrilla, D. et al. Software to obtain spatially localized functions from different radial functions. J Comput Aided Mol Des 34, 267–280 (2020). https://doi.org/10.1007/s10822-019-00272-2

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  • Basis set generation
  • Spatially localized functions
  • Non-standard basis-set
  • Confined systems
  • SBO