Equation-of-motion coupled-cluster single and doubles method

One-bond X-Y couplings have been computed by Del Bene et for 18 HmX-YHn molecules, with X = C, N and P, using the equation-of-motion coupled-cluster singles and doubles method. The ealculated values cover the range from ca. 200 Hz in acetylene to ca. -450 Hz in -diphosphene. However, in the latter case agreement between the experimental and calculated values is rather poor. The same applies to some other molecules, such as, for example, methyl phosphine for which the calculated and experimental J values are 0.8 and 9.3 Hz, respectively. 

Kus, T, Lotrich, V E, and Bartlett, R. J. (2009). Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine, J. Chem. Phys. 130, p. 124122, doi 10.1063/1.3091293. 

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