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Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O

✍ Scribed by R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
303 KB
Volume
7
Category
Article
ISSN
0009-2614

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✦ Synopsis

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inner and outer shell correktion and of the contributions of different IeveIs of excitation.

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SCF and limited CI czdculstions have been performed for a number of excited states of doubly ionized water. The c-alcuhtions rrliotvcd an assignment of both the Auger spectrum and most of the satellites in the soft X-ray spectrum. The assignment for the two highest \_ceaks in the Auger spectrum was