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A unitary group formulation of open-shell electron propagator theory

โœ Scribed by Gregory Born; Isaiah Shavitt


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
45 KB
Volume
20
Category
Article
ISSN
0020-7608

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โœ Xiangzhu Li; Josef Paldus ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 766 KB

The unitary group based open-shell state specific (SS) coupled-cluster (CC) theory is used to compute energies and ionization potentials for several electronic states of methylene, using a double-zeta plus polarization basis set model. The results are compared with the exact full configuration inter