Excited state tracking during the relaxation of coordination compounds.

Journal of Computational Chemistry
Juan Sanz GarcíaMarco Campetella

Abstract

The ability to locate minima on electronic excited states (ESs) potential energy surfaces both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic ESs close in energy, but also due to the complex nature of the ESs involved. In this article, we present a simple yet powerful method to follow an ES of interest during a structural optimization in the case of TMCs, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wave function overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium nitrosyl complex which is very...Continue Reading

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Citations

Feb 1, 2020·Journal of Computational Chemistry·Marco Campetella, Juan Sanz García
Apr 24, 2020·Journal of Computational Chemistry·Jun Wang, Bo Durbeej
Mar 11, 2020·The Journal of Physical Chemistry. B·Mehdi SahihiIsabelle Navizet

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Software Mentioned

S teepest D escent minimization using N atural T ransition O r...
MS
FIREFLY
GAMESS
BHandHLYP
GAUSSIAN ES
GAUSSIAN
PC
CHEM
SDNTO

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