Related references
Note: Only part of the references are listed.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
Miho Isegawa et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations
Michael F. Peintinger et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Michael Roemelt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
The implementation of a self-consistent constricted variational density functional theory for the description of excited states
Tom Ziegler et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Benchmarking the performance of time-dependent density functional methods
Sarom S. Leang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation
Mykhaylo Krykunov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
Leeor Kronik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Circular dichroism: electronic
Ingolf Warnke et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
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)
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
Christine M. Isborn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Synchrotron radiation circular dichroism (SRCD) spectroscopy: An emerging method in structural biology for examining protein conformations and protein interactions
B. A. Wallace et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT (2011)
Semiempirical Evaluation of the Global Hardness of the Atoms of 103 Elements of the Periodic Table Using the Most Probable Radii as their Size Descriptors
Dulal C. Ghosh et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
A time-dependent semiempirical approach to determining excited states
Lizette A. Bartell et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
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)
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)
Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
Danylo Kats et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation
Ajitha Devarajan et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Synthesis and Helicate Formation of a New Family of BINOL-Based Bis(bipyridine) Ligands
Jens Bunzen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
Bryan M. Wong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
The spin-flip extended single excitation configuration interaction method
David Casanova 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)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory
Mykhaylo Krykunov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Double-hybrid density functional theory for excited electronic states of molecules
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2007)
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)
Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory
Mykhaylo Krykunov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
Frank Neese
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Ab initio calculation of molecular chiroptical properties
TD Crawford
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods
S Grimme
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
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)
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)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (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)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
A spectroscopy oriented configuration interaction procedure
F Neese
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)
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)
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)
More reliable partial atomic charges when using diffuse basis sets
JD Thompson et al.
PHYSCHEMCOMM (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)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
On the density matrix based approach to time-dependent density functional response theory
F Furche
JOURNAL OF CHEMICAL PHYSICS (2001)
Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene:: Effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer
F Evers et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Tight-binding approach to time-dependent density-functional response theory
TA Niehaus et al.
PHYSICAL REVIEW B (2001)
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the SN2 reaction F-+CH3F→FCH3+F-:: A qualitative rule to predict success or failure of GGAs
OV Gritsenko et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Circular dichroism of helicenes investigated by time-dependent density functional theory
F Furche et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Share Paper
