Kitaura-Morokuma energy

Morokuma, K. Kitaura, K. Energy Decomposition Analysis of Molecular Interactions in Chemical Applications of Atomic and Molecular Electrostatic Potentials, Politzer, P Ed. Plenum New York, 1981, pp. 215-242. 

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 ... 

Morokuma K, Kitaura K. Energy decomposition analysis of molecular interactions. In Politzer P, Truhlar DG, eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials. New York Plenum, 1981 215-242. 

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. 

K. Kitaura, S. Obara, and K. Morokuma, Energy gradient with effective core potential approximation in the ab initio MO method and its application to the structure of Pt(H)2(PH3)2,... 

Kitaura K, Morokuma K (1976) A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int J Quantum Chem 10 325... 

TABLE 10. Morokuma-Kitaura component analysis of the SCF interaction energy of the water dimer ... 

K. Kitaura and K. Morokuma, Int.. Quantum Chem., 10, 325 (1976). A New Energy Decomposition Scheme for Molecular Interactions Within the Hartree-Fock Approximation. 

To better describe the nature of the considered hydrogen or DHB, it is useful to decompose the interaction energy into various components. According to the approach of Kitaura and Morokuma, the SCF interaction energy (A SCF) may be decomposed into the following energy terms [19]. 

---