The ALMO-EDA method introduced in Section 12.5 is a very useful
tool for unraveling the nature of intermolecular interactions. Nevertheless, it
has two major shortcomings: (i) Although the polarization (POL) energy is
variationally evaluated, it does not have a meaningful basis set limit. As the
employed basis set becomes larger, the POL term starts to be contaminated by
charge transfer (CT) and loses its intended meaning. (ii) The frozen (FRZ)
interaction is a monolithic term in the original ALMO-EDA scheme. In practice,
further decomposition of the FRZ term is often desired. For example, if one
wants to use ALMO-EDA as a tool for the development of empirical force fields,
the separation of the FRZ term into contributions from permanent
electrostatics, Pauli repulsion and dispersion will be helpful since they are
usually modeled by distinct functional forms in classical force fields. These
drawbacks have been addressed recently, defining the second generation of the
ALMO-EDA method (also referred to as “EDA2" in the text below).
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