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Polarization counterpoise method

F. j. Olivares del Valle, S. Tolosa, E. A. Ojalvo, and j. j, Esperilla, ]. Chem. Phys., 85, 4448 (1986). The Polarization-Function Counterpoise Method, An Application of the Diagrammatic Perturbation Theory to the He-H2 Molecule in the Region of the van der Waals Minimum,... [Pg.213]

Taking the opposite view, Szalewicz et al. examined the water dimer with still larger basis sets involving 212 (s,p,d,f) functions. They found that the SCF interaction energy could be satisfactorily reproduced with a small double-zeta quality basis plus properly chosen polarization functions, when used in conjunction with the counterpoise method. The correlation contribution to the interaaion energy was computed to be -1.0 0.3 kcal/mol. Alberts et al. have also recently advocated the use of the full counterpoise method for weakly bound complexes of HF and CO, CO2 and N2CO. [Pg.35]


See other pages where Polarization counterpoise method is mentioned: [Pg.36]    [Pg.36]    [Pg.241]    [Pg.260]    [Pg.13]    [Pg.248]    [Pg.234]    [Pg.245]    [Pg.107]    [Pg.72]    [Pg.114]    [Pg.248]    [Pg.149]    [Pg.18]    [Pg.29]    [Pg.42]   
See also in sourсe #XX -- [ Pg.35 ]




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