研究目的

To develop a new approach, termed ISA-Pol, for obtaining non-local distributed frequency-dependent polarizabilities and to demonstrate how ISA-Pol can be combined with localization methods to obtain distributed dispersion models that share the many unique properties of the ISA.

研究成果

The ISA-Pol algorithm and associated localized ISA-Pol-L models are promising candidates for developing detailed and accurate polarization and dispersion models for intermolecular interactions. These models have been shown to have a well-defined basis set limit, lead to very accurate dispersion energies, and satisfy commonly used combination rules to a good accuracy. However, further work is needed to address the limitations identified, including the extension of the methods to open-shell molecules and the refinement of damping and anisotropy models.

研究不足

The limitations of the research include the current restriction of the methods to closed-shell molecules, which is largely a limitation of the implementation in the CamCaSP 6.0 program. Additionally, the paper identifies issues with the determination of the damping of the polarization and dispersion models and the problem of the anisotropy of the dispersion models as areas requiring further investigation.