scholarly journals Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1704-1717
Author(s):  
Qabas Alkhatib ◽  
Wissam Helal ◽  
Ali Marashdeh
Keyword(s):  
Excited States ◽  
Spin Component ◽  
Excitation Energies ◽  
Electronic Excited States ◽  
Benchmark Study ◽  
Td Dft ◽  
Hybrid Functionals

The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

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>

Electronic excited states of chromium and vanadium bisarene complexes revisited: interpretation of the absorption spectra on the basis of TD DFT calculations

2014 ◽  
Vol 43 (47) ◽  
pp. 17703-17711 ◽  
Author(s):  
Sergey Ketkov ◽  
Nikolai Isachenkov ◽  
Elena Rychagova ◽  
Wen-Bih Tzeng
Keyword(s):  
Dft Calculations ◽  
Absorption Spectra ◽  
Excited States ◽  
Time Dependent ◽  
Electronic Excited States ◽  
Td Dft ◽  
Rydberg Transitions

The influence of the (η6-arene)2M (M = Cr, V, Cr+) composition on parameters of intravalency and Rydberg transitions is explained on the basis of time-dependent DFT.

scholarly journals Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

2022 ◽  
Vol 23 (2) ◽  
pp. 621
Author(s):  
Marine Lebel ◽  
Thibaut Very ◽  
Eric Gloaguen ◽  
Benjamin Tardivel ◽  
Michel Mons ◽  
...  
Keyword(s):  
Excited States ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Vibrational Energy ◽  
Zero Point ◽  
Quantitative Agreement ◽  
Geometrical Parameters ◽  
Excitation Energies ◽  
Dft Methods ◽  
Td Dft

The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals suitable for systems exhibiting charge-transfer excited states, LC-ωPBE, CAM-B3LYP, and ωB97X-D, which were tested on a reference peptide system, we selected the ωB97X-D functional, which gave the best results compared to the approximate coupled-cluster singles and doubles (CC2) method. A quantitative agreement for both the geometrical parameters and the vibrational frequencies was obtained for the lowest singlet excited state (a ππ* state) of the series of capped peptides. In contrast, only a qualitative agreement was met for the corresponding adiabatic zero-point vibrational energy (ZPVE)-corrected excitation energies. Two composite protocols combining CC2 and DFT/TD-DFT methods were then developed to improve these calculations. Both protocols substantially reduced the error compared to CC2 and experiment, and the best of both even led to results of CC2 quality at a lower cost, thus providing a reliable alternative to this method for very large systems.

Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets

2017 ◽  
Vol 95 (5) ◽  
pp. 627-631 ◽  
Author(s):  
Meagan Oakley ◽  
Mariusz Klobukowski
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Heavy Atom ◽  
Basis Sets ◽  
Excitation Energies ◽  
Core Potential ◽  
Td Dft ◽  
Low Energies ◽  
Potential Basis

Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this work, calculated VUV spectra are compared with spectra of experimental mixtures to benchmark appropriate computational methods. Because the benchmark molecule, 1-bromo-1-propene, contains a heavy atom, both all-electron and model core potential basis sets were investigated. Time-dependent density functional theory (TD-DFT) can accurately compute electronic excited states at low-energy excitations and was cross-checked at higher energies against results from the symmetry adapted cluster–configuration interaction (SAC–CI) method. TD-DFT was determined to be satisfactory at low energies; however, excitation energies can deviate by 0.5 eV at high energies. TD-DFT with both all-electron and model core potential basis sets produced satisfactory excitation energies for the lower excited states. This method is also satisfactory at predicting spectra produced experimentally, including a mixture of isomers (cis- and trans-1-bromo-1-propene), with the exception of underestimating oscillator strength.

scholarly journals Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

2019 ◽  
Author(s):  
Attila Tajti ◽  
Levente Tulipan ◽  
Péter Szalay
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Canonical Form ◽  
Potential Energy Surfaces ◽  
Second Order ◽  
Spin Component ◽  
Excitation Energies ◽  
Order Algebraic ◽  
Energy Surfaces

In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

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>

A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R=H, CH3) organometallic complexes

2006 ◽  
Vol 417 (4-6) ◽  
pp. 545-549 ◽  
Author(s):  
David Ambrosek ◽  
Sébastien Villaume ◽  
Leticia González ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Organometallic Complexes ◽  
Dft Study ◽  
Electronic Excited States ◽  
Td Dft

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.

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