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Analysis of the projected coupled cluster method in electronic structure calculation

✍ Scribed by Reinhold Schneider

Publisher
Springer-Verlag
Year
2009
Tongue
English
Weight
417 KB
Volume
113
Category
Article
ISSN
0029-599X

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Direct calculation of vertical ionizatio
Direct calculation of vertical ionization potentials by the coupled-cluster method
✍ 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