Size-consistent ab initio calculation of
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J.M. Junquera-HernΓ‘ndez; J. SΓ‘nchez-MarΔ±́n; V. PΓ©rez-MondΓ©jar; A.SΓ‘nc
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Article
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2003
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Elsevier Science
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English
β 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