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Ab initio CI calculation of the molecular quadrupole moment of benzene

✍ Scribed by Tae-Kyu Ha


Book ID
107732649
Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
383 KB
Volume
79
Category
Article
ISSN
0009-2614

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Size-consistent ab initio calculation of
✍ J.M. Junquera-HernΓ‘ndez; J. SΓ‘nchez-MarΔ±́n; V. PΓ©rez-MondΓ©jar; A.SΓ‘nc πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 231 KB

The molecular electric quadrupole moment (H) of Cl 2 has been calculated using SDCI, and (SC) 2 -SDCI wave functions as well as CCSD, CCSD(T), and CC3 methods. All these correlation methods are single reference. All of them, but SDCI, are free of the size-extensivity error. The variation of H from t