Molecular orbital calculation-constrained electron diffraction

Doms, L., H. J. Geise, C. Van Alsenoy, L. Van den Enden, and L. Schafer. 1985. The Molecular Orbital Constrained Electron Diffraction (MOCED) Structural Model of Quadricyclane Determined by Electron Diffraction Combined with Ab Initio Calculations of Potential and Geometrical Parameters. J. Mol. Struct. 129, 299-314. 

Schafer, L., J. D. Ewbank, K. Siam, N. S. Chiu, and H. L. Sellers. 1988a. Molecular Orbital Constrained Electron Diffraction (MOCED) Studies The Concerted Use of Electron Diffraction and Quantum Chemical Calculations, in Stereochemical Applications of Gas-Phase Electron Diffraction, Hargittai, I., and Hargittai, M., eds., Vol. A, Chap. 9, 301-320. New York, VCH Publisher. 

L. Schafer was the first to begin to use in the late 1970s the results from molecular mechanics and ab initio calculations to supplement GED structure analysis. He also coined the acronym MOCED (Molecular Orbital Constrained Electron Diffraction) for such a combination [211,212]. The major problem facing the direct incorporation of ab initio results (r structure) into electron-diffraction structure analysis is the same as it was for the (GED + MW) combination (see Sec. IV B) the different physical significance of the parameters involved. 

---