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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

The Journal of chemical physics, 1998-03, Vol.108 (11), p.4439-4449

1998

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Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Journal of electron spectroscopy and related phenomena, 2002-05, Vol.123 (2), p.345-363

2002

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Propagator corrections to adiabatic time-dependent density-functional theory linear response theory

The Journal of chemical physics, 2005-02, Vol.122 (5), p.54111-54111

Casida, Mark E

2005

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Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra

The Journal of chemical physics, 2000-11, Vol.113 (20), p.8918-8935

2000

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Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')]

The Journal of chemical physics, 2005-06, Vol.122 (23), p.234321-234321

2005

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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2

The Journal of chemical physics, 2004-05, Vol.120 (20), p.9473-9486

2004

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Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation

International journal of quantum chemistry, 2004, Vol.96 (6), p.577-588

2004

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Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

Chemphyschem, 2005-07, Vol.6 (7), p.1393-1410

2005

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Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model

Physical review. B, Condensed matter, 1999-02, Vol.59 (7), p.4694-4698

Casida, Mark E.

1999

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Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor−Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)benzonitrile

The journal of physical chemistry. B, 2004-06, Vol.108 (22), p.7132-7141

2004

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Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential

Physical review. A, Atomic, molecular, and optical physics, 1995-03, Vol.51 (3), p.2005-2013

Casida, ME

1995

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Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory

Journal of the American Chemical Society, 1994-06, Vol.116 (13), p.5898-5908

1994

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Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction

The Journal of chemical physics, 2002-05, Vol.116 (19), p.8276-8291

2002

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Comparison of local-density and Hartree-Fock calculations of molecular polarizabilities and hyperpolarizabilities

The Journal of chemical physics, 1993-03, Vol.98 (6), p.4753-4765

1993

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Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets

The Journal of chemical physics, 2001-05, Vol.114 (17), p.7342-7350

2001

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NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the “Loc.3” approximation

The Journal of chemical physics, 2003-04, Vol.118 (15), p.6758-6768

2003

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Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: "Loc.3" approximation

International journal of quantum chemistry, 2003, Vol.91 (2), p.67-83

2003

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Excitation processes in alkali-cationized esters: a molecular orbital study

International journal of mass spectrometry, 2001-10, Vol.210, p.21-30

2001

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Assessment of Gaussian-weighted angular resolution functions in the comparison of quantum-mechanically calculated electron momentum distributions with experiment

Chemical physics, 1992-02, Vol.159 (3), p.347-363

1992

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The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials

Journal of electron spectroscopy and related phenomena, 1997-07, Vol.85 (1), p.39-46

1997

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Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections

Physical review. A, Atomic, molecular, and optical physics, 1994-12, Vol.50 (6), p.4707-4728

1994

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All-electron local and gradient-corrected density-functional calculations of Na n dipole polarizabilities for n =1–6

Physical review. B, Condensed matter, 1995-07, Vol.52 (3), p.2184-2200

1995

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Husimi representation for stationary states

International journal of quantum chemistry, 1993, Vol.45 (3), p.263-294

1993

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Simplified Green-function approximations : further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules

Physical review. A, Atomic, molecular, and optical physics, 1991-11, Vol.44 (9), p.5773-5783

1991

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Physical interpretation and assessment of the Coulomb-hole and screened-exchange approximation for molecules

Physical review. A, General physics, 1989-11, Vol.40 (9), p.4837-4848

1989

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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Propagator corrections to adiabatic time-dependent density-functional theory linear response theory

Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra

Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')]

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2

Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model

Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor−Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)benzonitrile

Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential

Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory

Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction

Comparison of local-density and Hartree-Fock calculations of molecular polarizabilities and hyperpolarizabilities

Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets

NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the “Loc.3” approximation

Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: "Loc.3" approximation

Excitation processes in alkali-cationized esters: a molecular orbital study

Assessment of Gaussian-weighted angular resolution functions in the comparison of quantum-mechanically calculated electron momentum distributions with experiment

The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials

Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections

All-electron local and gradient-corrected density-functional calculations of Na n dipole polarizabilities for n =1–6

Husimi representation for stationary states

Simplified Green-function approximations : further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules

Physical interpretation and assessment of the Coulomb-hole and screened-exchange approximation for molecules

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