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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes
Azuma Matsuura et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)
On the accuracy of computed excited-state dipole moments
Rollin A. King
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules
T. Daniel Crawford et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Vibronic Effects in the 11Bu(11B2) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 11Ag(11A1) ← 11Bu(11B2) Transition in Terms of DFT, TDDFT, and CASSCF Methods
Marcin Andrzejak et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores
Qadir K. Timerghazin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory
Adrian W. Lange et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
Arnim Hellweg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine
Rodolphe Pollet et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Double-hybrid density functional theory for excited electronic states of molecules
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes
Denis Jacquemin et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Simple methods to reduce charge-transfer contamination in time-dependent density-functional calculations of clusters and liquids
Adrian Lange et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene
Masanori Miura et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Accurate evaluation of valence and low-lying rydberg states with standard time-dependent density functional theory
Ilaria Ciofini et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells
Yuki Kurashige et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Towards the understanding of the chromatic behaviour of triphenylmethane derivatives
Julien Preat et al.
CHEMICAL PHYSICS (2007)
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Xavier Andrade et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
Fabrizio Santoro et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Dependence of spurious charge-transfer excited states on orbital exchange in TDDFT: Large molecules and clusters
R. J. Magyar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
Denis Jacquemin et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Comparison of DFT methods for molecular orbital eigenvalue calculations
Gang Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
Fabrizio Santoro et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction
Hideo Sekino et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Integrated computational strategies for UV/vis spectra of large molecules in solution
Vincenzo Barone et al.
CHEMICAL SOCIETY REVIEWS (2007)
A well-tempered density functional theory of electrons in molecules
Ester Livshits et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
Roberto Improta et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory
J. Fabian et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Excited-state properties and environmental effects for protonated Schiff bases: A theoretical study
Adelia J. A. Aquino et al.
CHEMPHYSCHEM (2006)
Time-dependent density functional theory determination of the absorption spectra of naphthoquinones
Denis Jacquemin et al.
CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations
Zheng-Li Cai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Ab initio investigation of the n→π* transitions in thiocarbonyl dyes
Denis Jacquemin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
TDDFT investigation of the optical properties of cyanine dyes
Benoit Champagne et al.
CHEMICAL PHYSICS LETTERS (2006)
Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes
Denis Jacquemin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Comparative DFT study of van der Waals complexes: Rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory
M Chiba et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Absorption and emission spectra in gas-phase and solution using TD-DFT:: Formaldehyde and benzene as case studies
D Jacquemin et al.
CHEMICAL PHYSICS LETTERS (2006)
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
M Caricato et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The n → π* transition in nitroso compounds:: A TD-DFT study
D Jacquemin et al.
CHEMICAL PHYSICS LETTERS (2006)
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex
R Kobayashi et al.
CHEMICAL PHYSICS LETTERS (2006)
Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional
A Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Toward a theoretical quantitative estimation of the λmax of anthraquinones-based dyes
EA Perpète et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Substitution and chemical environment effects on the absorption spectrum of indigo
D Jacquemin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals
Y Imamura et al.
CHEMICAL PHYSICS LETTERS (2006)
Thioindigo dyes:: Highly accurate visible spectra with TD-DFT
D Jacquemin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of Coulomb-attenuation on exchange-correlation functional quality
Michael J. G. Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
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)
Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory -: art. no. 184108
E Rudberg et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Time dependent DFT study of the electronic transition energies of RuO4and OsO4
G Menconi et al.
CHEMICAL PHYSICS LETTERS (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method
M Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method
Muneaki Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Exchange-hole dipole moment and the ospersion interaction
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Excited-state intramolecular proton transfer:: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces
AJA Aquino et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Predictions of optical excitations in transition-metal complexes with time dependent-density functional theory: Influence of basis sets
L Petit et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
A dressed TDDFT treatment of the 2Ag states of butadiene and hexatriene
RJ Cave et al.
CHEMICAL PHYSICS LETTERS (2004)
Development and assessment of a new hybrid density functional model for thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
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)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Prediction of two-photon absorption properties for organic chromophores using time-dependent density-functional theory
AM Masunov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
O Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The vibronic structure of electronic absorption spectra of large molecules: A time-dependent density functional study on the influence of Exact Hartree-Fock exchange
M Dierksen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Excitation energies,for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
M van Faassen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals
JR Chelikowsky et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Performance assessment of density-functional methods for tudy of charge-transfer complexes
MS Liao et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra
C Diedrich et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems
S Grimme et al.
CHEMPHYSCHEM (2003)
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham-potentials
F Della Sala et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Adiabatic time-dependent density functional methods for excited state properties
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A density functional theory study of phosphorescence and triplet-triplet absorption for nonlinear absorption chromophores
KA Nguyen et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Calculation of excitation energies of organic chromophores: a critical evaluation
J Fabian et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
Failure of density-functional theory and time-dependent density-functional theory for large extended π systems
ZL Cai et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Comparison of multireference Moller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules
M Parac et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Assessment of the Handy-Cohen optimized exchange density functional for organic reactions
J Baker et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor-acceptor systems
C Jamorski et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A comparison of the electronic transition energies for ethene, isobutene, formaldehyde, and acetone calculated using RPA, TDDFT, and EOM-CCSD. Effect of basis sets
KB Wiberg et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
The electronic spectra of symmetric cyanine dyes:: A CASPT2 study
M Schreiber et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Time-dependent density functional theory for molecules in liquid solutions
M Cossi et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
MAL Marques et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory
J Fabian
THEORETICAL CHEMISTRY ACCOUNTS (2001)
Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region
NN Matsuzawa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The thiocarbonyl chromophore. A time-dependent density-functional study
M Petiau et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
ME Casida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT)
D Guillaumont et al.
DYES AND PIGMENTS (2000)
Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull π-conjugated systems
B Champagne et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
PRT Schipper et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
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