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Calculation of Valence State Energies from Thermochemical Data

✍ Scribed by SIEGEL, BERNARD; SIEGEL, SEYMOUR

Book ID
120437287
Publisher
Nature Publishing Group
Year
1963
Tongue
English
Weight
38 KB
Volume
199
Category
Article
ISSN
0028-0836

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📜 SIMILAR VOLUMES

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Total valence correlation energies of first-row atoms, their anions and cations as well as their homonuclear dimers have been determined in all-electron and [He]-core pseudopotential calculations using the coupled-cluster method and large uncontracted basis sets containing up to g-type functions. Th

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## Abstract Bond correlation energies ϵ(XY) have been derived by partitioning second‐order Rayleigh–Schrödinger–Møller–Plesset (RSMP) correlation energies. Values of ϵ(XY) depend on the type of bonding between atoms X and Y. They can be considered as comprising correlation energies of bond, lone, a

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✍ Dieter Cremer 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 970 KB

## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an