๐”– Bobbio Scriptorium
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The ellipsoidal Gaussian basis in molecular orbital theory

โœ Scribed by Drora Cohen; Harold Basch

Publisher
Springer
Year
1978
Tongue
English
Weight
825 KB
Volume
50
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

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The formulation of molecAr orbital theorv in terms of orthonormal basis sets is shown to lead in principk to the elimination of multicentre electron repulsik integrals.

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A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtua

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โœ R.A. Suthers; J.W. Linnett ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 499 KB

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 difficul