Electrostatic Potential and Tailoring Approach for Exploring Molecular Clusters

Abstract

Molecular clusters represent a bridge across the disciplines of physics and chemistry. Recent advances in experimental techniques and computational resources have led to detailed investigations of the geometries, energetics, and spectral properties of a variety of molecular clusters. On the theoretical front, however, due to the nonlinear scaling of quantum chemical methods and numerous local minima on the potential energy surface, investigations on large clusters with correlated levels remain a formidable challenge. The molecular tailoring approach (MTA), a fragmentation-based method developed by the authors’ group, provides a platform for enabling high-level ab initio calculations on limited hardware. The newly included grafting method within MTA yields electronic properties to the contemporary chemical accuracy of energetics and vibrational frequencies vis-à-vis the full calculations. MTA is also applied to estimate intramolecular interaction energies in molecular clusters.