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Universal basis sets and transferability of integrals
Author(s) -
Silver David M.,
Wilson Stephen,
Nieuwpoort W. C.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140510
Subject(s) - basis (linear algebra) , transferability , basis set , sto ng basis sets , atom (system on chip) , set (abstract data type) , basis function , slater integrals , physics , atomic physics , computational chemistry , quantum mechanics , chemistry , molecule , mathematics , geometry , computer science , statistics , logit , linear combination of atomic orbitals , programming language , embedded system
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.