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Quantitative molecular orbital energies within a G0W0approximation

✍ Scribed by Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

Book ID
119885194
Publisher
Springer
Year
2012
Tongue
English
Weight
446 KB
Volume
85
Category
Article
ISSN
1434-6036

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πŸ“œ SIMILAR VOLUMES

Localized molecular orbital energies wit
Localized molecular orbital energies within the CNDO/BW formulation
✍ T. J. Tseng; M. A. Whitehead πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 274 KB

## Abstract Localized molecular orbital (LMO) energies obtained from the canonical molecular orbital (CMO) energies and unitary transformation or from the matrix of the Fock operator and the LMOs are described. The results for water and ethylene are given, and compared with earlier work of Wilhite

Localized and delocalized molecular orbi
Localized and delocalized molecular orbitals within the model of single-orbital relaxation energies
✍ T. Ficker πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 386 KB

Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou\_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all cast