Moller-Plesset calculations

These integrals will he non-zero only for double excitations, according to the Brillouin theorem. Third- and fourth-order Moller-Plesset calculations (MP3 and MP4) are also... 

FIGURE 3.2 Possible results of increasing the order of Moller-Plesset calculations. The circles show monotonic convergence. The squares show oscillating convergence. The triangles show a diverging series. 

Klopper, W., Kutzelnigg, W. Moller-Plesset calculations taking care of the correlation cusp. Chem. Phys. Lett. 1987, 134, 17-22. 

Molecular recognition, in Rh Cp complexes, 7, 155 Molecular weight, in alkene living polymerizations, 11, 715 Moller-Plesset calculations, as perturbation method, 1, 646 Molten salts, and ionic liquids, 1, 848 Molybdacarboranes, synthesis, 3, 216 Molybdenocene dichloride, bioorganometallic chemistry,... 

Table 14 Binding energy, j, for the complexes consisting of a H3O ion surrounded by three phenol or benzene molecules. The results were obtained with Hartree-Fock calculations (HF), Moller-Plesset calculations (MP2), or with density-functional calculations (B3LYP). For each of the four structures (see Fig. 2), also the type of the interaction between the ion and the molecules is shown, respectively. All results are from ref 51... 

Saebo S, Pulay P. A low-scaling method for second order Moller-Plesset calculations. J Chem Phys 2001 115 3975-3983. 

The authors also checked the effect of electron correlation on the SCF results. The energy profiles of the structures optimized with second order Moller-Plesset calculations using a 6-3IG basis set (MP2/6-31G ) augmented by the diffuse functions on oxygen and hydride, are clearly changed. Inclusion of electron correlation produces a flattening of the secondary minimum, the barrier being reduced to less than... 

G basis sets and geometry optimizations by fourth-order Moller-Plesset calculations. Analogously, the dediazoniation of 2-diazoacetaldehyde was studied. We discussed further theoretical investigations on carbene formation in Section 5.4 in the context of comparisons of diazomethane with diazirine (e.g., Yamamoto et al., 1994). 

W. Klopper and W. Kutzelni, Chem. Phys. Lett., 134, 17 (1987). Moller-Plesset Calculations Talcing Care of the Correlation Cusp. 

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