A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

(2014) Mykhaylo Krykunov et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Transition Metal Reactions with Range-Separated Functionals

(2013) Michael Seth et al.   Journal of Chemical Theory and Computation

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications

(2013) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

(2013) M. Rohrmüller et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

(2013) Karina Kornobis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The implementation of a self-consistent constricted variational density functional theory for the description of excited states

(2012) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Exchange Functionals with Slater-Type Functions

(2012) Michael Seth et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

(2011) Mark Rudolph et al.   CHEMICAL PHYSICS

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

(2011) John Cullen et al.   CHEMICAL PHYSICS

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

(2011) Fabien Tran et al.   PHYSICAL REVIEW B

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations

(2010) Hristina R. Zhekova et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modelling the spectroscopy and dynamics of plastocyanin

(2010) David Robinson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential

(2009) Yoshinobu Akinaga et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP)

(2009) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Tom Ziegler et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

(2008) Yoshinobu Akinaga et al.   CHEMICAL PHYSICS LETTERS

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Michael J. G. Peach 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

MulticonfigurationalgTensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes:  [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

(2008) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics

(2008) Alex J. W. Thom et al.   PHYSICAL REVIEW LETTERS