Universal basis sets for electronic structure calculations
- 15 October 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 69 (8) , 3787-3789
- https://doi.org/10.1063/1.437043
Abstract
The concept of a ’’universal’’ basis set for electronic structure calculations is explored by presenting energy results obtained when basis sets are transferred from one atom to another. The calculations are performed using the diagrammatic techniques of many‐body perturbation theory. A single universal basis set is shown to give uniformly accurate descriptions of the matrix Hartree–Fock and correlation energies of the He, Be, and Ne atoms.Keywords
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