☆ 4.7 Article

Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set

Marcel Mueller et al.

Summary: Introduces a new composite density functional theory (DFT) method based on omega B97X-V, one of the best-performing density functionals for the GMTKN55 thermochemistry database. This method is consistently available for all elements up to Rn (Z = 1-86) and utilizes a polarized valence double-zeta (vDZP) Gaussian basis set, large-core effective core potentials, and a specially adapted D4 dispersion correction.

JOURNAL OF CHEMICAL PHYSICS (2023)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer et al.

Journal of Chemical Theory and Computation (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: The ORCA program system-Version 5.0

Frank Neese

Summary: The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

添加到收藏夹

Article Chemistry, Physical

Either Accurate Singlet-Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters

Thomas Froitzheim et al.

Summary: This study examines the performance of TDA-DFT methods in predicting Delta EST values, finding that calculating Delta EST at the ground-state structure is the most effective strategy but it introduces systematic deviations. More rigorous approaches, although more accurate, have larger errors.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Exploring Structure-Property Relations of B,S-Doped Polycyclic Aromatic Hydrocarbons through the Trinity of Synthesis, Spectroscopy, and Theory

Tao Jin et al.

Summary: This study synthesized three B,S-doped PAHs with heptacene-type scaffolds and investigated their optoelectronic properties. These compounds exhibited redoxambiphilic behavior and competing charge-transfer processes. The addition of Ag+ ions resulted in significant changes in the optoelectronic properties and formation of higher order adducts.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Physical

An improved chain of spheres for exchange algorithm

Benjamin Helmich-Paris et al.

Summary: In this study, a more accurate and efficient variant of the chain-of-spheres algorithm (COSX) is described for exchange matrix computations, achieved through the use of new grids and optimized algorithms. The evaluation of electrostatic potential integrals was significantly accelerated, leading to improved calculation speeds.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations

Lukas Kunze et al.

Summary: A new computational approach combining various methods has been proposed for accurate prediction of the adiabatic energy gap ΔE-ST in TADF emitters. Testing on a benchmark set of 27 TADF emitters showed unprecedented performance with minimal deviations, even in challenging cases, demonstrating high computational efficiency and wide applicability.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores

Patrick Kimber et al.

Summary: This study provides a detailed analysis of the excited states of four closely related donor-pi-acceptor-pi-donor systems, revealing dramatic changes in excited state energies and wavefunctions when using different density functionals for calculations. The research highlights the intricate differences between singlet and triplet excited state wavefunctions and the challenges in accurately describing them.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

James Shee et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

DFT-D4counterparts of leadingmeta-generalized-gradient approximation and hybrid density functionals for energetics and geometries

Asim Najibi et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R. Lonsdale et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Extension and evaluation of the D4 London-dispersion model for periodic systems

Eike Caldeweyher et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

A generally applicable atomic-charge dependent London dispersion correction

Eike Caldeweyher et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Predicting aromatic exciplex fluorescence emission energies

Rachel A. Krueger et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dielectric Screening Meets Optimally Tuned Density Functionals

Leeor Kronik et al.

ADVANCED MATERIALS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

The effect of electronic excitation on London dispersion

Xibo Feng et al.

CANADIAN JOURNAL OF CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Physical

Extension of the D3 dispersion coefficient model

Eike Caldeweyher et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Review Chemistry, Physical

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Narbe Mardirossian et al.

MOLECULAR PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Dispersion-Corrected Mean-Field Electronic Structure Methods

Stefan Grimme et al.

CHEMICAL REVIEWS (2016)

添加到收藏夹

Article Chemistry, Physical

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

Yifan Jin et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Blind test of density-functional-based methods on intermolecular interaction energies

DeCarlos E. Taylor et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Brina Brauer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes

Rebecca Sure et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence

Haitao Sun et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Narbe Mardirossian et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional

Piyush Agrawal et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Robert Sedlak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Leeor Kronik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

添加到收藏夹

Article Physics, Multidisciplinary

Accurate and Efficient Method for Many-Body van der Waals Interactions

Alexandre Tkatchenko et al.

PHYSICAL REVIEW LETTERS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

An overlap fitted chain of spheres exchange method

Robert Izsak et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Review Chemistry, Physical

Tuned Range-Separated Hybrids in Density Functional Theory

Roi Baer et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

添加到收藏夹

Article Chemistry, Physical

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

Lucie Grafova et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

添加到收藏夹

Article Physics, Multidisciplinary

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

Tamar Stein et al.

PHYSICAL REVIEW LETTERS (2010)

添加到收藏夹

Article Chemistry, Physical

Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

Frank Neese et al.

CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Koopmans' springs to life

Ulrike Salzner et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

Mary A. Rohrdanz et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

Elon Weintraub et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Chemistry, Multidisciplinary

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Tamar Stein et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

添加到收藏夹

Article Chemistry, Physical

Time-dependent density functional study of excimers and exciplexes of organic molecules

Robert Huenerbein et al.

CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Generalized gradient approximation model exchange holes for range-separated hybrids

Thomas M. Henderson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

添加到收藏夹

Article Chemistry, Physical

A well-tempered density functional theory of electrons in molecules

Ester Livshits et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

添加到收藏夹

Article Chemistry, Physical

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

ER Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

P Jurecka et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

添加到收藏夹

Article Chemistry, Physical

A density-functional model of the dispersion interaction

AD Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

A post-Hartree-Fock model of intermolecular interactions

ER Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

添加到收藏夹

Article Chemistry, Physical

A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Multidisciplinary

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

F Neese

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

添加到收藏夹

Article Chemistry, Physical

A density functional study of van der Waals interactions

M Kamiya et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.