Optimization of Basis Sets by a Resonant-Consistent Method for Elements and Basic Compounds
Abstract
Pavel Florian
This article presents a novel approach for creating optimized basis sets, which are fundamental to quantum chemistry calculations. Basis sets, comprising atomic orbitals, play a crucial role in describing electronic structure, influencing a wide range of computations of physicochemical properties. The article reviews the historical context, theoretical foundations, and current developments in basis sets, followed by the introduction of a new basis set computed using a new variant of self-consistent field method - resonant-consistent method for atoms, ions, and simple molecules. The proposed algorithm offers a partial solution to the optimization of basis (atomic orbitals) parameters, which can be employed prior to final full optimization via a gradient descent method to minimize energy according to the basis (atomic orbitals). This approach is noteworthy for its potential to conserve computational resources and address issues related to local minima in energy landscapes. In comparison to other self-consistent methods that iteratively update the effective nuclear charge, this method has versions without empirical parameters.
