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Universal basis sets and transferability of integrals

✍ Scribed by David M. Silver; Stephen Wilson; W. C. Nieuwpoort

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
213 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

πŸ“œ SIMILAR VOLUMES

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Molecular integrals over generalized gaussian basis sets
✍ P. Th. Van Duijnen πŸ“‚ Article πŸ“… 1974 πŸ› John Wiley and Sons 🌐 English βš– 432 KB

## Abstract A method is given for obtaining the common molecular integrals over generalized gaussian functions: The present algorithms are expected to be more efficient than those given in earlier work by the same author.

Universal basis sets and Cholesky decomp
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It is shown that, for a one-centre universal even-tempered basis set containing N functions, only N of the N(N + 1)/2 eigenvalues of the two-electron integral matrix are larger than some small ΓΆ as N becomes large and thus only N of the rows or columns of the matrix are linearly independent in this

Localized basis orbitals: Minimization o
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✍ N. A. Anikin; V. L. Bugaenko; M. V. Frash; L. Gorb; J. Leszczynski πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 144 KB

## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it prov