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

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

(2020) Alistar Ottochian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

(2020) Tatiana Woller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2020) Laura Hernández‐Martínez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Double hybrid DFT calculations with Slater type orbitals

(2020) Arno Förster et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

(2020) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis

(2019) Jesús Francisco Monzón-Bensojo et al.   INTERNATIONAL JOURNAL OF PHOTOENERGY

Range-separated hybrid density functionals made simple

(2019) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Excitations of Polythiophene within Many-Body Perturbation Theory with and without the Tamm–Dancoff Approximation

(2019) Tobias Lettmann et al.   Journal of Chemical Theory and Computation

ωB2PLYP & ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies

(2019) Marcos Casanova-Páez et al.   Journal of Chemical Theory and Computation

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

(2019) Saghar Masoomi‐Godarzi et al.   Advanced Energy Materials

Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT

(2019) Jan M. L. Martin et al.   ISRAEL JOURNAL OF CHEMISTRY

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

(2018) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

(2018) Éric Brémond et al.   Journal of Chemical Theory and Computation

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

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Theoretical 0–0 Energies with Chemical Accuracy

(2018) Pierre-François Loos et al.   Journal of Physical Chemistry Letters

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

(2018) Nisha Mehta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2018) Saghar Masoomi-Godarzi et al.   Advanced Energy Materials

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

(2017) Tonatiuh Rangel et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark of Bethe-Salpeter for Triplet Excited-States

(2017) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

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

(2017) Éric Brémond et al.   Journal of Chemical Theory and Computation

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

(2017) Robin Grotjahn et al.   Journal of Chemical Theory and Computation

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

(2017) Tobias Schwabe et al.   Journal of Chemical Theory and Computation

Charge transfer in time-dependent density functional theory

(2017) Neepa T Maitra   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

(2016) Eric Brémond et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2016) Antonio Prlj et al.   Journal of Chemical Theory and Computation

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

(2016) Mohammad R. Momeni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2016) J. C. Sancho-García et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2016) Mojtaba Alipour   THEORETICAL CHEMISTRY ACCOUNTS

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

(2015) Barry Moore et al.   Journal of Chemical Theory and Computation

Photoisomerization action spectroscopy: flicking the protonated merocyanine–spiropyran switch in the gas phase

(2015) Peter B. Markworth et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Double hybrid density-functional theory using the coulomb-attenuating method

(2014) Yann Cornaton et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2014) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission

(2014) Jin Wen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2013) F. Di Meo et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

(2013) Sebastian Kozuch et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2013) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

On the triplet instability in TDDFT

(2013) Michael J.G. Peach et al.   MOLECULAR PHYSICS

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

(2013) Yann Cornaton et al.   PHYSICAL REVIEW A

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Benchmarking the performance of time-dependent density functional methods

(2012) Sarom S. Leang et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Double-Hybrid Density Functionals Provide a Balanced Description of Excited1Laand1LbStates in Polycyclic Aromatic Hydrocarbons

(2011) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

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

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

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

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of theMycobacterium tuberculosisProtein Tyrosine Phosphatase B

(2010) Viktor V. Vintonyak et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

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

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Lars Goerigk et al.   CHEMPHYSCHEM

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

(2008) Tobias Benighaus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Lars Goerigk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS