(Q53340256)

13 May 2018

title

Calculating excited state properties using Kohn-Sham density functional theory. (English)

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author

Nicholas A. Besley

series ordinal

3

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author name string

Magnus W D Hanson-Heine

series ordinal

1

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Michael W George

series ordinal

2

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language of work or name

English

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publication date

1 February 2013

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13 May 2018

Journal of Chemical Physics

published in

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volume

138

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issue

6

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page(s)

064101

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Progress and challenges in the calculation of electronic excited states.

cites work

1 reference

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

1 reference

Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory

21 January 2018

1 reference

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

21 January 2018

1 reference

Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

21 January 2018

1 reference

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

21 January 2018

1 reference

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

21 January 2018

1 reference

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

21 January 2018

1 reference

Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.

21 January 2018

1 reference

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

21 January 2018

1 reference

Self-consistent field calculations of excited states using the maximum overlap method (MOM).

21 January 2018

1 reference

Locating multiple self-consistent field solutions: an approach inspired by metadynamics.

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

21 January 2018

1 reference

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes

21 January 2018

1 reference

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.

21 January 2018

1 reference

Photoisomerization of azobenzene from first-principles constrained density-functional calculations.

21 January 2018

1 reference

Modelling the spectroscopy and dynamics of plastocyanin

21 January 2018

1 reference

Charge transfer excitations in cofacial fullerene-porphyrin complexes.

21 January 2018

1 reference

Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes?

21 January 2018

1 reference

Time-dependent density functional theory calculations of the spectroscopy of core electrons.

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Empirical density functionals

21 January 2018

1 reference

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

VMD: visual molecular dynamics

21 January 2018

1 reference

EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

21 January 2018

1 reference

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

21 January 2018

1 reference

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

21 January 2018

1 reference

Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

1 reference

An Evaluation of Harmonic Vibrational Frequency Scale Factors

21 January 2018

1 reference

Structural Relaxations in Electronically Excited Poly(para-phenylene)

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4789813

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13 May 2018

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13 May 2018