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On the use of minimal basis sets of gaussian-type orbitals

✍ Scribed by R.A. Suthers; J.W. Linnett

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 499 KB
Volume: 29
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)85098-0

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✦ Synopsis

First ionization potentials and electron affinities have been calculated for the atoms hydrogen to neon using singk, double and triple pussian functions. The results help to explain why those. simple ab initio methods which imptoy minimal basis sets of single gaussian-type orbiti experience difficulties when applied to molecules containing[onepairs of electrons.

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