Response properties of embedded molecules through the polarizable embedding model

TL;DR

This paper provides a practical tutorial on using the polarizable embedding (PE) model for accurate quantum-mechanical response property calculations, emphasizing implementation details and best practices.

Contribution

It offers detailed guidance on the practical application of the PE model, including input generation and calculation procedures, to facilitate its adoption.

Findings

Guidelines for generating input files for PE calculations

Step-by-step instructions for running PE-based response property calculations

Insights into ensuring trustworthy and efficient results

Abstract

The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation.