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A finite collection of functions used to approximate electronic orbitals, densities, or wavefunctions in a specified electronic-structure calculation.
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A basis set turns the electronic-structure equations into a finite numerical problem, and its completeness, functional form, and treatment of diffuse or core regions affect the computed result.
The source supplies a substantive formal ingredient, dynamical sector, law, field content, or mechanism of the target theoretical framework.
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In a basis-set Hartree–Fock calculation, molecular orbitals are expanded in selected basis functions; basis incompleteness and the mean-field approximation are separate error sources.
The source supplies a substantive formal ingredient, dynamical sector, law, field content, or mechanism of the target theoretical framework.
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