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Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

The Journal of chemical physics, 2002-11, Vol.117 (19), p.8694-8704

2002

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Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

The Journal of chemical physics, 2001-06, Vol.114 (22), p.9758-9763

2001

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Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

The Journal of chemical physics, 2001-12, Vol.115 (22), p.10291-10302

2001

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Molecular dynamics simulations of the adsorption of industrial relevant silane molecules at a zinc oxide surface

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9719-9728

2003

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Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

The Journal of chemical physics, 2003-10, Vol.119 (15), p.7651-7658

2003

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Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniques

The Journal of chemical physics, 1997-06, Vol.106 (23), p.9439-9460

1997

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Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?

The Journal of chemical physics, 1989-04, Vol.90 (7), p.3700-3703

1989

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A redundant internal coordinate algorithm for optimization of periodic systems

The Journal of chemical physics, 2001-02, Vol.114 (7), p.2919-2923

2001

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An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

The Journal of chemical physics, 1988-12, Vol.89 (12), p.7382-7387

1988

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Forces between polystyrene surfaces in water–electrolyte solutions: Long-range attraction of two types?

The Journal of chemical physics, 2001-05, Vol.114 (18), p.8124-8131

2001

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Femtosecond transient photoinduced transmission measurements on a novel conjugated zinc porphyrin system

The Journal of chemical physics, 1996-01, Vol.104 (3), p.805-811

1996

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Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]

The Journal of chemical physics, 2005-07, Vol.123 (2), p.27101; author reply 027102-27101; author reply 027102

2005

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Methyl rotation, vibration, and alignment from a multiphoton ionization study of the 266 nm photodissociation of methyl iodide

The Journal of chemical physics, 1989-04, Vol.90 (8), p.4222-4236

1989

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Transitions in two-dimensional patterns in a ferrocyanide–iodate–sulfite reaction

The Journal of chemical physics, 1996-12, Vol.105 (24), p.10830-10837

1996

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Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: theory and applications

The Journal of chemical physics, 1990-04, Vol.92 (8), p.4924-4940

1990

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Raman isosbestic points from liquid water

The Journal of chemical physics, 1986-12, Vol.85 (12), p.6964-6969

1986

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application

The Journal of chemical physics, 1987-11, Vol.87 (9), p.5361-5373

1987

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The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CSID) results

The Journal of chemical physics, 1987-03, Vol.86 (5), p.2881-2890

1987

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Dependence of Turing pattern wavelength on diffusion rate

The Journal of chemical physics, 1995-02, Vol.102 (6), p.2551-2555

1995

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The photodissociation of formaldehyde: a coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO

The Journal of chemical physics, 1989-04, Vol.90 (7), p.3629-3636

1989

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Epitaxial growth of CO on NaCl(100) studied by infrared spectroscopy

The Journal of chemical physics, 1988-12, Vol.89 (12), p.7561-7568

1988

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Studies of the 193 nm photolysis of diethyl ketone and acetone using time-resolved Fourier transform emission spectroscopy

The Journal of chemical physics, 1995-05, Vol.102 (17), p.6660-6668

1995

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A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

The Journal of chemical physics, 1988-07, Vol.89 (1), p.360-366

1988

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Is there a potential minimum corresponding to singlet methylnitrene? A study of the CH3N to CH2NH rearrangement on the lowest singlet state potential energy hypersurface

The Journal of chemical physics, 1994-01, Vol.100 (1), p.481-489

1994

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A comparison of the coupled cluster and internally contracted averaged coupled-pair functional levels of theory for the calculation of the MCH2(+) binding energies for M = Sc to Cu

The Journal of chemical physics, 1992-11, Vol.97 (10), p.7471-7473

1992

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Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

Molecular dynamics simulations of the adsorption of industrial relevant silane molecules at a zinc oxide surface

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniques

Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?

A redundant internal coordinate algorithm for optimization of periodic systems

An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

Forces between polystyrene surfaces in water–electrolyte solutions: Long-range attraction of two types?

Femtosecond transient photoinduced transmission measurements on a novel conjugated zinc porphyrin system

Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]

Methyl rotation, vibration, and alignment from a multiphoton ionization study of the 266 nm photodissociation of methyl iodide

Transitions in two-dimensional patterns in a ferrocyanide–iodate–sulfite reaction

Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: theory and applications

Raman isosbestic points from liquid water

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CSID) results

Dependence of Turing pattern wavelength on diffusion rate

The photodissociation of formaldehyde: a coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO

Epitaxial growth of CO on NaCl(100) studied by infrared spectroscopy

Studies of the 193 nm photolysis of diethyl ketone and acetone using time-resolved Fourier transform emission spectroscopy

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

Is there a potential minimum corresponding to singlet methylnitrene? A study of the CH3N to CH2NH rearrangement on the lowest singlet state potential energy hypersurface

A comparison of the coupled cluster and internally contracted averaged coupled-pair functional levels of theory for the calculation of the MCH2(+) binding energies for M = Sc to Cu

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