☆ 4.7 Article

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)

Related references

Note: Only part of the references are listed.

Article Chemistry, Inorganic & Nuclear

Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites

Kevin Curtis et al.

Summary: The study investigated the optical spectra of active-site species implicated in methane-to-methanol conversion on copper-exchanged zeolites. The researchers found that computation of UV-vis spectra using TDA-DFT was problematic, leading to the development of alternative methods for better agreement with experimental data. Utilizing various techniques, including a long-range corrected double-hybrid, the study provided computational evidence for the UV-vis spectrum of the [Cu3O3](2+) active site motif for the first time.

INORGANIC CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

David Mester et al.

Summary: A simple and robust range-separated double-hybrid time-dependent density functional approach is proposed for accurate calculation of excitation energies. The new approach shows improvement over standard double hybrids and provides a more robust and accurate alternative in most cases, surpassing existing range-separated hybrid and double-hybrid functionals on average.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Letter Chemistry, Multidisciplinary

Global double hybrids do not work for charge transfer: A comment on Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states

Marcos Casanova-Paez et al.

Summary: The commentary critiques the results published by Ottochian et al. in J. Comput Chem., pointing out oversights in their research and demonstrating how these errors can be corrected by utilizing the latest long-range corrected DHDFAs.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Reaction Mechanisms of the Degradation of Fluoroethylene Carbonate, an Additive of Lithium-Ion Batteries, Unraveled by Radiation Chemistry

Marin Puget et al.

Summary: The nature of the primary species formed in FEC depends on the amount of FEC in the solution, which will affect its performance in the electrolyte.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Methane C-H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy

Olabisi Suleiman et al.

Summary: This study examines the role of [Cu3O3](2+) in the conversion of methane to methanol by copper-exchanged zeolites, revealing that the Cu3+/Cu2+ couple does not participate in methane activation at the density functional theory ground state. Instead, methane activation is primarily driven by a combination of the Cu2+/Cu+ and oxyl/O2- redox couples. Comparison of X-ray absorption near-edge structure spectra indicates that methane activation by [Cu3O3](2+) results in the formation of Cu+ sites.

INORGANIC CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Reference Energies for Intramolecular Charge-Transfer Excitations

Pierre-Francois Loos et al.

Summary: This study provides highly accurate vertical transition energies for intramolecular charge-transfer transitions in (pi-conjugated) molecular compounds, and validates these transitions using a variety of wave functions and methods.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals

Eric Bremond et al.

Summary: The study investigates the performance of newly introduced range-separated double-hybrid functionals, finding that the improved models show higher accuracy for inter-molecular charge-transfer excitation energies.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case

Golokesh Santra et al.

Summary: The study investigated the use of range separation for improving the revDSD minimally empirical double hybrid functionals, with xDSD(n)-PBEP86-D4 showing marginal improvements in WTMAD2. Range separation was found to offer only slight enhancements in the GMTKN55 benchmark suite.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Add to Collection

Article Chemistry, Physical

Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Asim Najibi et al.

Summary: The study investigated the effects of range separation of exchange energy on electronic ground-state properties for double-hybrid density functionals (DHDFs), observing that specific range-separated functionals can sometimes outperform their global counterparts, but range separation alone does not guarantee overall improved results. It was also noted that BLYP-based functionals generally perform better than PBE-based functionals.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Add to Collection

Article Biology

Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein

Igor A. Yaroshevich et al.

Summary: The study presents a photoactivation mechanism of the Orange Carotenoid Protein (OCP), indicating the critical role of the protonated ketocarotenoid state in the photoactivation process. Additionally, it shows that the presence of Trp201 enhances the impact of key hydrogen bonding, resulting in increased yield of the final product and facilitation of the photocycle.

COMMUNICATIONS BIOLOGY (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Copper-Oxo Active Sites for Methane C-H Activation in Zeolites: Molecular Understanding of Impact of Methane Hydroxylation on UV-Vis Spectra

Olajumoke Adeyiga et al.

Summary: The study analyzed changes in the optical spectra of activated copper-exchanged zeolites during methane activation, focusing on two active sites, [Cu2O]2+ and [Cu3O3]2+. The TDA-DFT calculations with omega B2PLYP provided a molecular-level understanding of the evolution of copper-oxo active sites during methane-to-methanol conversion, highlighting spectral changes near 23,000-38,000 cm(-1).

INORGANIC CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Spin-Opposite-Scaled Range-Separated Exchange Double-Hybrid Models (SOS-RSX-DHs): Marriage Between DH and RSX/SOS-RSX Is Not Always a Happy Match

Mojtaba Alipour et al.

Summary: The study introduces several variants of spin-opposite-scaled range-separated exchange double-hybrid models and demonstrates their superiority in certain properties. The proposed models show promise, particularly in addressing self-interaction error issues.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

David Mester et al.

Summary: The spin-scaling techniques in the RS-DH method have shown robustness and reduced computational expenses, improving the functional methods and having a broad application scope.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections

Golokesh Santra et al.

Summary: The study attempted to replace the Gorling-Levy second-order perturbation theory with the direct random phase approximation in handling systems with significant near-degeneracy correlation. The addition of a D4 empirical dispersion correction and a semilocal correlation component to the final energy of the double hybrid model led to significant improvements. Another alternative explored was the addition of an MP3-like correction term to a range-separated omega DSD-PBEP86-D4 double hybrid, resulting in significantly lower WTMAD2 for the GMTKN55 benchmark suite.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Add to Collection

Article Chemistry, Physical

A new perspective for evaluating the photoelectric performance of organic-inorganic hybrid perovskites based on the DFT calculations of excited states

Zhengyang Gao et al.

Summary: This study systematically investigated the electron transfer mechanism of organic-inorganic hybrid perovskites using time-dependent density functional theory. A comprehensive score index was proposed to evaluate the photoelectric properties of perovskites, providing foundational guidance for the design of high-efficiency materials.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Robert Pollice et al.

Summary: The principle of TADF is crucial in designing materials for modern OLEDs, allowing for internal quantum efficiency of up to 100%. The best emissive materials should have negative singlet-triplet gaps and high fluorescence rates to achieve long-term stability.

MATTER (2021)

Add to Collection

Article Chemistry, Multidisciplinary

The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

Lars Goerigk et al.

Summary: This account provides a detailed review of time-dependent double-hybrid density functionals, showing their superiority in reproducing exciton-coupled absorption spectra for a variety of electronic excitations in organic molecules compared to conventional TD-DFT methods. While there is still room for improvement and further development, the latest advancements in this field have shown unprecedented robustness. Encouraging users to adjust their computational protocols to these new methods will provide more real-life testing and scenarios.

AUSTRALIAN JOURNAL OF CHEMISTRY (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT

Jan M. L. Martin et al.

ISRAEL JOURNAL OF CHEMISTRY (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states

Alistar Ottochian et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

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

Laura Hernandez-Martinez et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Add to Collection

Article Chemistry, Physical

Assessing the Tamm-Dancoff approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals

Marcos Casanova-Paez et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Range-separated hybrid density functionals made simple

Eric Bremond et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Golokesh Santra et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Add to Collection

Article Chemistry, Physical

ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies

Marcos Casanova-Paez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Physical

Liquid Crystallinity as a Self-Assembly Motif for High-Efficiency, Solution-Processed, Solid-State Singlet Fission Materials

Saghar Masoomi-Godarzi et al.

ADVANCED ENERGY MATERIALS (2019)

Add to Collection

Article Chemistry, Physical

Structural peculiarities of keto-carotenoids in water-soluble proteins revealed by simulation of linear absorption

Roman Y. Pishchalnikov et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Add to Collection

Article Chemistry, Physical

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

A general range-separated double-hybrid density-functional theory

Cairedine Kalai et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Eric Bremond et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Theoretical 0-0 Energies with Chemical Accuracy

Pierre-Francois Loos et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Add to Collection

Article Chemistry, Physical

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

Nisha Mehta et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Solution-Processable, Solid State Donor-Acceptor Materials for Singlet Fission

Saghar Masoomi-Godarzi et al.

ADVANCED ENERGY MATERIALS (2018)

Add to Collection

Article Chemistry, Physical

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

Tonatiuh Rangel et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Add to Collection

Article Chemistry, Physical

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Eric Bremond et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Physical

Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores

Robin Grotjahn et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Physical

Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling

Tobias Schwabe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Physical

Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

Denis Jacquemin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Add to Collection

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)

Add to Collection

Article Chemistry, Physical

Quadratic integrand double-hybrid made spin-component-scaled

Eric Bremond et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

Antonio Prlj et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications

Mohammad R. Momeni et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Add to Collection

Article Chemistry, Physical

Describing excited states of [n] cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

J. C. Sancho-Garcia et al.

THEORETICAL CHEMISTRY ACCOUNTS (2016)

Add to Collection

Article Chemistry, Physical

On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds

Mojtaba Alipour

THEORETICAL CHEMISTRY ACCOUNTS (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission

Jin Wen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Add to Collection

Article Chemistry, Physical

Double Hybrid Density-Functional Theory Using the Coulomb-Attenuating Method

Yann Cornaton et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)

Add to Collection

Article Chemistry, Physical

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Eric Bremond et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Add to Collection

Review Chemistry, Multidisciplinary

Double-hybrid density functionals

Lars Goerigk et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Add to Collection

Article Chemistry, Physical

Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds

F. Di Meo et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Erik Donovan Hedegard et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Spin-Component-Scaled Double Hybrids: An Extensive Search for the Best Fifth-Rung Functionals Blending DFT and Perturbation Theory

Sebastian Kozuch et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Add to Collection

Article Chemistry, Physical

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

Igor Ying Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Add to Collection

Article Chemistry, Physical

On the triplet instability in TDDFT

Michael J. G. Peach et al.

MOLECULAR PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

Jeng-Da Chai et al.

CHEMICAL PHYSICS LETTERS (2012)

Add to Collection

Article Chemistry, Physical

Benchmarking the performance of time-dependent density functional methods

Sarom S. Leang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

Michael J. G. Peach et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Add to Collection

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Review Chemistry, Multidisciplinary

Spin-component-scaled electron correlation methods

Stefan Grimme et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Article Chemistry, Physical

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

John S. Sears et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

The lowest singlet states of octatetraene revisited

Celestino Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Double-hybrid density-functional theory made rigorous

Kamal Sharkas et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

Eric Bremond et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons

Lars Goerigk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Physical

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

K. Lopata et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Physical

Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

Robert Send et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Physical

Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

Ryan M. Richard et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Physical

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

Lars Goerigk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Physical

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Sebastian Kozuch et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B

Viktor V. Vintonyak et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

Add to Collection

Article Chemistry, Physical

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

Lars Goerigk et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

Sebastian Kozuch et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Add to Collection

Review Chemistry, Physical

Long-range corrected double-hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory

Lars Goerigk et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Add to Collection

Article Chemistry, Physical

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate

Lars Goerigk et al.

CHEMPHYSCHEM (2008)

Add to Collection

Article Chemistry, Physical

Excitation energies in density functional theory: An evaluation and a diagnostic test

Michael J. G. Peach et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Review Chemistry, Physical

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Marko Schreiber et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Review Chemistry, Physical

Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems

Christel M. Marian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Add to Collection

Article Chemistry, Physical

Semiempirical double-hybrid density functional with improved description of long-range correlation

Tobias Benighaus et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Add to Collection

Review Chemistry, Physical

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Add to Collection

Article Chemistry, Physical

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

Arnim Hellweg et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

Review Chemistry, Physical

Double-hybrid density functional theory for excited electronic states of molecules

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods

Young Min Rhee et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Add to Collection

Article Chemistry, Multidisciplinary

Singlet fission for dye-sensitized solar cells: Can a suitable sensitizer be found?

Irina Paci et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Add to Collection

Article Chemistry, Physical

Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Multidisciplinary

Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes

A Dreuw et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Add to Collection

Review Chemistry, Physical

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states

K Kowalski et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method

YS Jung et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods

S Grimme et al.

CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory

DJ Tozer

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons

M Parac et al.

CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems

S Grimme et al.

CHEMPHYSCHEM (2003)

Add to Collection

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Chemistry, Physical

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

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

© Peeref 2019-2024. All rights reserved.