Pedro Oliveira Mariz de Carvalho, Rogério Custodio
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Continuous approximation for linear combination coefficients: Exploring a neglected concept
An alternative approach is introduced for accurately describe atomic orbitals using an integral transform of Gaussian-type basis functions (GTO) combined with continuous and analytical weight functions. The functional form of these weight functions was optimized using the variational criterion, achieving μHartree-level precision in energy calculations for atoms, monovalent ions up to the third period of the periodic table, and the H2 molecule. However, errors increased for heavier atoms, such as sulfur and chlorine, indicating the need for further refinement of the weight functions. This approach enhances the accuracy of electronic structure calculations, offering a rigorous alternative for deriving one-electron wave functions from discrete basis sets and vice-versa for atoms and molecules.
期刊介绍:
Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.