Energy weakly interacting systems

Another field, were the transferability property of certain correlation energy contributions can be demonstrated is in the study of weakly interacting systems in localized representation. Although the interaction energy between the systems will be discussed... 

Among the causes of inaccuracy, BSSE (van Duijneveldt et al., 1994) represents a well-known serious inconvenience for any variational computational approach to the problem. This error has a strong effect on the intermolecular potential interaction when weakly interacting systems are investigated. In hydrogen bonded systems, it is common that the BSSE is of the same order of magnitude of the interaction energy involved. 

The methodology presented here was also tested for several other nonaqueous systems, but with only hmited and inconsistent success. For weakly interacting systems, calculation of interaction energies at the HF method... 

This approach is not very convenient when the potential energy curve has to be determined since for each internuclear separation the numerical basis set has to be constructed afresh. However, it could be of use for the study of weakly interacting systems for which basis set truncation errors make the algebraic approach too difficult to use. 

The kinetic energy terms are representative one-electron quantities of molecular orbitals. Although the results are given for molecules, their transferable properties could be shown for weakly interacting systems (dimer of water, e.g.) as well. 

The effective fragment potential (EFP) method emerged as a promising compromise between computational efficiency and rigorous ab initio-based formulation of interaction energy in weakly interacting systems [1-6]. The EFP method decomposes... 

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