Method energy partitioning

Korchowiec J, Uchimaru T (2000) New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems application to water dimer system. J Chem Phys 112(4) 1623—1633... 

The basis sets are selected from those presented in the previous Tables. First it can be stated that using the SMO method the kinetic energy / partitioned total energy ratios calculated according to the monomers are close to -1. It is found by using other basis sets, too [18, 19]. The results presented here also support that the separator of the SMO method works adequately. 

The chiral discrimination in the self-association of chiral l,3a,4,6a-tetrahydroi-midazo[4,5-d]imidazoles 3 has been studied using density functional theory methods [37], (Scheme 3.20). Clusters from dimers to heptamers have been considered. The heterochiral dimers (RR SS or SS RR) are more stable than the homochiral ones (RR RR or SS SS) with energy differences up to 17.5 kJ mol-1. Besides, in larger clusters, the presence of two adjacent homochiral molecules imposes an energetic penalty when compared to alternated chiral systems (RR SS RR SS...). The differences in interaction energy within the dimers of the different derivatives have been analyzed based on the atomic energy partition carried out within the AIM framework. The mechanism of proton transfer in the homo- and heterochiral dimers shows large transition-state barriers, except in those cases where a third additional molecule is involved in the transfer. The optical rotatory power of several clusters of the parent compound has been calculated and rationalized based on the number of homochiral interactions and the number of monomers of each enantiomer within the complexes. 

To address the problem of uniqueness of the closure, these authors [65] proposed a method for partitioning the potential energy, by defining the perturbation part to be density dependent (see Fig. 4), so that... 

Fischer, H. and Kollmar, H., Energy partitioning with the CNDO method, Theor. Chim. Acta 16, 163-174(1970). 

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