Universal basis sets and transferability of integrals
1978; Wiley; Volume: 14; Issue: 5 Linguagem: Inglês
10.1002/qua.560140510
ISSN1097-461X
AutoresDavid M. Silver, Stephen Wilson, W. C. Nieuwpoort,
Tópico(s)X-ray Diffraction in Crystallography
ResumoAbstract The concept of a universal basis set for electronic structure calculation is illustrated by presenting results obtained when basis sets are transferred from one atom to another. A single Slater‐orbital basis set, consisting of nine 1 s and six 2 p functions, produces Hartree‐Fock total energies and orbital energies in good agreement with the most accurate calculations of these energies obtained using different basis sets individually optimized for each atom. Transferability of integrals is a natural consequence of the use of the same basis set for each atom in a molecule.
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