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Direct calculation of energy differences, such as ionization potentials

✍ Scribed by W Kutzelnigg; H Reitz; S Durmaz; S Koch


Book ID
112960086
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1986
Tongue
English
Weight
968 KB
Volume
96
Category
Article
ISSN
0253-4134

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Direct calculation of vertical ionizatio
✍ Stanislav Biskupička; V. Kvasnička; R. Klein πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 303 KB

The coupled-cluster method in an open-shell version with non-Hen&an model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculate