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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Practical computation of electronic excitation in solution: vertical excitation model
Aleksandr V. Marenich et al.
CHEMICAL SCIENCE (2011)
First-principles prediction of acidities in the gas and solution phase
Junming Ho et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Density functional theory with London dispersion corrections
Stefan Grimme
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
Kevin E. Riley et al.
CHEMICAL REVIEWS (2010)
Local moments, electron correlation and density functional theory
J. C. Stoddart et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method
Igor Ying Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory
Tom Ziegler et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
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)
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Significant van der Weals Effects in Transition Metal Complexes
Per E. M. Siegbahn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
Marco Caricato et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
QM/MM Calculation of Solvent Effects on Absorption Spectra of Guanine
Maja Parac et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Kinetics of hydrogen-transfer isomerizations of butoxyl radicals
Jingjing Zheng et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Density functional approximations for charge transfer excitations with intermediate spatial overlap
Ruifang Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Van der Waals density functional: An appropriate exchange functional
Valentino R. Cooper
PHYSICAL REVIEW B (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry
Yan Zhao et al.
THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS (2010)
Accurate Simulation of Optical Properties in Dyes
Denis Jacquemin et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
Frank Neese
COORDINATION CHEMISTRY REVIEWS (2009)
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
Tom Ziegler et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Can short-range hybrids describe long-range-dependent properties?
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John P. Perdew et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Eamonn D. Murray et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes
Grzegorz Mazur et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach
Tom Ziegler et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Local Hybrid Functionals with an Explicit Dependence on Spin Polarization
Alexei V. Arbuznikov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
A density functional for sparse matter
D. C. Langreth et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study
Lara Ferrighi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Computational complexity of interacting electrons and fundamental limitations of density functional theory
Norbert Schuch et al.
NATURE PHYSICS (2009)
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
Benjamin G. Janesko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Screened hybrid density functionals for solid-state chemistry and physics
Benjamin G. Janesko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Nonlocal van der Waals Density Functional Made Simple
Oleg A. Vydrov et al.
PHYSICAL REVIEW LETTERS (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Ying Zhang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation
Daniel R. Rohr et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Density functional localized orbital corrections for transition metals
David Rinaldo et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Accurate solid-state band gaps via screened hybrid electronic structure calculations
Edward N. Brothers et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
Rosendo Valero et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
Mario R. Silva-Junior et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Assessment of a middle-range hybrid functional
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
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)
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
Juergen Hafner
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Magnetic interactions in alkyl substituted cyclohexane diradical systems: A broken symmetry approach
Prasenjit Seal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Double-hybrid functionals for thermochemical kinetics
Alex Tarnopolsky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (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)
An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
PHYSICAL REVIEW B (2007)
Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel
Myrta Gruening et al.
PHYSICAL REVIEW B (2007)
Self-consistent GW calculations for semiconductors and insulators
M. Shishkin et al.
PHYSICAL REVIEW B (2007)
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
Alexei V. Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2007)
Attractive noncovalent interactions in the mechanism of Grubbs second-generation Ru catalysts for olefin metathesis
Yan Zhao et al.
ORGANIC LETTERS (2007)
Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory: Magnetic coupling in Cu binuclear complexes
Iberio de P. R. Moreira et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Probing the structural effects on the intrinsic electronic and redox properties of [2Fe-2S]+ clusters, a broken-symmetry density functional theory study
Shuqiang Niu et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
A thermochemically competitive local hybrid functional without gradient corrections
Hilke Bahmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster
Mitsuo Shoji et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
Stefan Grimme et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A density functional that accounts for medium-range correlation energies in organic chemistry
Yan Zhao et al.
ORGANIC LETTERS (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)
Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals
Elnoor A. A. Noh et al.
CHEMICAL PHYSICS (2006)
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
Erich Goll et al.
CHEMICAL PHYSICS (2006)
How much double excitation character do the lowest excited states of linear polyenes have?
Jan Hendrik Starcke et al.
CHEMICAL PHYSICS (2006)
Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory
Fan Wang et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
A localized orbital analysis of the thermochemical errors in hybrid density functional theory: Achieving chemical accuracy via a simple empirical correction scheme
Richard A. Friesner et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory
Eric H. Knoll et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (vol 109A, pg 2015, 2005)
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: Influence of length and aromaticity of couplers
ME Ali et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Conical intersections and double excitations in time-dependent density functional theory
BG Levine et al.
MOLECULAR PHYSICS (2006)
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics
IPR Moreira et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Structure, redox, pK(a), spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways
Louis Noodleman et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)
Density functionals for inorganometallic and organometallic chemistry
NE Schultz et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Hybrid functional with separated range
IC Gerber et al.
CHEMICAL PHYSICS LETTERS (2005)
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Van der waals density functional for general geometries (vol 92, art no 246401, 2004) -: art. no. 109902
M Dion et al.
PHYSICAL REVIEW LETTERS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way
J Grafenstein et al.
MOLECULAR PHYSICS (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Double excitations within time-dependent density functional theory linear response
NT Maitra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential
F Wang 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)
Using on-top pair density for construction of correlation functionals for multideterminant wave functions
S Gusarov et al.
MOLECULAR PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
Y Zhao 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)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A new, self-contained asymptotic correction scheme to exchange-correlation potentials for time-dependent density functional theory
S Hirata et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (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)
Structural, spectroscopic, and redox consequences of central ligand in the FeMoco of nitrogenase: A density functional theoretical study
T Lovell et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals:: Application to dissociating H2
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electronic correlation effects in transition-metal sulfides
A Rohrbach et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Adiabatic time-dependent density functional methods for excited state properties
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two ο-semiquinonato type ligands
V Bachler et al.
INORGANIC CHEMISTRY (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Spin densities in two-component relativistic density functional calculations:: Noncollinear versus collinear approach
C van Wüllen
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
Nine formulations of quantum mechanics
DF Styer et al.
AMERICAN JOURNAL OF PHYSICS (2002)
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
D Cremer
MOLECULAR PHYSICS (2001)
Molecular tests of the random phase approximation to the exchange-correlation energy functional
F Furche
PHYSICAL REVIEW B (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
An energy functional for surfaces
AE Mattsson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of a new local exchange functional OPTX
WM Hoe et al.
CHEMICAL PHYSICS LETTERS (2001)
On the density matrix based approach to time-dependent density functional response theory
F Furche
JOURNAL OF CHEMICAL PHYSICS (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The role of the local-multiplicative Kohn-Sham potential on the description of occupied and unoccupied orbitals
J Garza et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Adiabatic connection for kinetics
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex:: comparison of broken-symmetry approaches
T Soda et al.
CHEMICAL PHYSICS LETTERS (2000)
Simulation of delocalized exchange by local density functionals
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
New generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
On the determination of excitation energies using density functional theory
DJ Tozer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
J Grafenstein et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
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