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The calculation of second-order molecular properties at the configuration interaction level of accuracy

✍ Scribed by G.T. Daborn; W.I. Ferguson; N.C. Handy

Book ID
103663729
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
782 KB
Volume
50
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

The calculation of second-order molecula
The calculation of second-order molecular properties at the CI level of accuracy. The magnetisability of LiH
✍ G.T. Daborn; N.C. Handy πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 606 KB

The perturbation theory approach to the calculation of secondarder molecular properties is amended for the case when the perturbation is a magnetic field. It is therefore possible to calculate rehably the CI contrl%utions to molecular magnetisabilities and large basis results are presented for LIH.

Calculation of hyperfine coupling consta
Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method
✍ B. Burton; T.A. Claxton; Y. Ellinger πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 354 KB

First and second order double perturbation theory using the Epstein-Nesbet partition was used to calculate hyperfine coupling constants for H 2NO. The results are compared with configuration interaction calculations with all single, double and some triple excitations.