Kitaura-Morokuma

Table 1.7 Comparison between Kitaura-Morokuma and perturbational components of the interaction energy of ------, nh a...

KM Kitaura-Morokuma means of partitioning the total interaction energy of a given complex. 

Despite the fact that the Kitaura Morokuma approach allows insight into the nature of interaction to be obtained, it has also a lot of limitations. One of the most important is that the binding energy and its components are not free of the basis set superposition error [39]. Another variation-perturbation scheme of the decomposition of the interaction energy was previously proposed [40]. The starting wave functions of the subsystems are obtained in this approach in the dimer-centered basis set (DCBS) hence, the following interaction energy components free of BSSE can be obtained ... 

Different Contributions to Hydrogen Bonding Energy According to Analysis by Kitaura-Morokuma Method... 

There are several variants of the same basic approach which is based on the calculation of some intermediate energies. We shall summarize here the Kitaura-Morokuma [11] version of the method which is the most popular. 

The natural energy decomposition analysis (the keyword is NEDA) of Glendening and Streitwieser provides a more comprehensive picture of the various energy components contributing to intermolecular interactions. The NEDA decomposition mimics in some ways the older Kitaura-Morokuma analysis, but it avoids the use of non-orthogonal (and exclusion principle-violating) wavefiinctions for the two monomers, with the attendant interpretational ambiguities. 

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