Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation-Reference-Cited by-同舟云学术

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Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

Published:2020-03-11 Issue:11 Volume:120 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Hernández‐Martínez Laura¹,Brémond Eric²,Pérez‐Jiménez Angel J.¹,San‐Fabián Emilio¹,Adamo Carlo³⁴^ORCID,Sancho‐García Juan C.¹^ORCID

Affiliation:

1. Department of Physical ChemistryUniversity of Alicante Alicante Spain

2. ITODYS, UMR CNRS 7086, Université de Paris Paris France

3. Chimie ParisTech, PSL Research UniversityCNRS, Institute of Chemistry for Life and Health Sciences Paris France

4. Institut Universitaire de France Paris France

Funder

Agence Nationale de la Recherche

Generalitat Valenciana

Ministerio de Ciencia e Innovación

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26193

Reference51 articles.

1. Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

2. The calculations of excited-state properties with Time-Dependent Density Functional Theory

3. Combining Wave Function Methods with Density Functional Theory for Excited States

4. Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

5. ACCDB: A collection of chemistry databases for broad computational purposes

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1. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions;The Journal of Chemical Physics;2023-01-23

2. Non-empirical quadratic-integrand double-hybrid (QIDH) functionals;Annual Reports in Computational Chemistry;2023

3. Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations;Electronic Structure;2022-10-28

4. Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet–Doublet Excitations;ACS Physical Chemistry Au;2022-05-17

5. Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies;Journal of Chemical Theory and Computation;2021-07-22

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