scholarly journals Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds

2019 ◽  
Vol 21 (35) ◽  
pp. 19039-19053
Author(s):  
Artur Nowak ◽  
Paweł Tecmer ◽  
Katharina Boguslawski
Keyword(s):  
Excited States ◽  
Potential Energy Surfaces ◽  
Electronic Excitation ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Electronic Excited States ◽  
State Potential ◽  
Energy Surfaces ◽  
Cluster Methods

We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species.

Excited State Tracking During the Relaxation of Coordination Compounds

2018 ◽  
Author(s):  
Juan Sanz García ◽  
Martial Boggio-Pasqua ◽  
Ilaria Ciofini ◽  
Marco Campetella
Keyword(s):  
Excited State ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Complex Nature ◽  
Electronic Excited States ◽  
Ruthenium Nitrosyl ◽  
State Tracking ◽  
Energy Surfaces ◽  
Electronic Wavefunction

<div>The ability to locate minima on electronic excited states (ESs) potential energy surfaces (PESs) 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 excited states close in energy, but also due to the complex nature of the excited states involved. In this article, we present a simple yet powerful method to follow an excited state of interest during a structural optimization in the case of TMC, 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 wavefunction 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 problematic with standard approaches.</div>

scholarly journals Assessing the Accuracy of Simplified Coupled Cluster Methods for Electronic Excited States in F0 Actinide Compounds

2019 ◽  
Author(s):  
Artur Nowak ◽  
Paweł Tecmer ◽  
Katharina Boguslawski
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Excited States ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronic Excited States ◽  
Benchmark Study ◽  
Double Electron ◽  
Different Types ◽  
Cluster Methods

<p>We present a benchmark study of the performance of various recently presented EOM-pCCD-based methods to model ground and excited state properties of a set of f0 actinide species that feature different types of electronic excitations, like local excitations or charge transfer. Our data suggests that the recently developed EOM-pCCD-LCCSD method outperforms conventional approaches like EOM-CCSD reducing the standard error by a factor of 2 (to 0.25 eV). Thus, EOM-pCCD-LCCSD can be considered as an alternative to model excited states in challenging systems, especially those who feature a double electron transfer for which EOM-CCSD typically fails.</p>

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

2018 ◽  
Vol 14 (11) ◽  
pp. 5859-5869 ◽  
Author(s):  
Attila Tajti ◽  
John F. Stanton ◽  
Devin A. Matthews ◽  
Péter G. Szalay
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
State Potential ◽  
Energy Surfaces

scholarly journals Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

2019 ◽  
Vol 21 (39) ◽  
pp. 21761-21775 ◽  
Author(s):  
Diptarka Hait ◽  
Adam Rettig ◽  
Martin Head-Gordon
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Single Bond ◽  
State Potential ◽  
Energy Surfaces ◽  
Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

Sign in / Sign up

Export Citation Format

Share Document