Dataset for the tutorial: "Response properties of embedded molecules through the polarizable embedding model"

Dataset

Description

Dataset for the tutorial "Response properties of embedded molecules through the polarizable embedding model". The abstract is the following: "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." The dataset contains files that can be used in direct connection with the tutorial (getting-started.zip), and an additional set of files that can be used for further exploration (peqm-inputs.zip).
Date made available6. Apr 2018
PublisherZenodo

Cite this