TY - JOUR
T1 - Response properties of embedded molecules through the polarizable embedding model
AU - Svendsen, Casper Steinmann
AU - Reinholdt, Peter
AU - Nørby, Morten Steen
AU - Kongsted, Jacob
AU - Olsen, Jógvan Magnus Haugaard
PY - 2019/1/5
Y1 - 2019/1/5
N2 - 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 review 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.
AB - 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 review 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.
KW - QM/MM
KW - computational spectroscopy
KW - molecular properties
KW - polarizable embedding
KW - response properties
UR - http://www.scopus.com/inward/record.url?scp=85053385058&partnerID=8YFLogxK
U2 - 10.1002/qua.25717
DO - 10.1002/qua.25717
M3 - Review article
SN - 0020-7608
VL - 119
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 1
M1 - e25717
ER -