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Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

1, 2018

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Principles of direct 4-component relativistic SCF: application to caesium auride

Molecular physics, 1997-08, Vol.91 (5), p.937-950

1997

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Exact‐State Response Theory

Principles and Practices of Molecular Properties, 2018, p.135-212

2018

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Symmetry

Principles and Practices of Molecular Properties, 2018, p.113-134

2018

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Electronic and Nuclear Contributions to Molecular Properties

Principles and Practices of Molecular Properties, 2018, p.213-253

2018

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Response Functions and Spectroscopies

Principles and Practices of Molecular Properties, 2018, p.295-418

2018

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Approximate Electronic State Response Theory

Principles and Practices of Molecular Properties, 2018, p.255-293

2018

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Particles and Fields

Principles and Practices of Molecular Properties, 2018, p.31-111

2018

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Operator Algebra

Principles and Practices of Molecular Properties, 2018, p.435-438

2018

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Spin Matrix Algebra

Principles and Practices of Molecular Properties, 2018, p.439-440

2018

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Units

Principles and Practices of Molecular Properties, 2018, p.421-421

2018

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Fourier Transforms

Principles and Practices of Molecular Properties, 2018, p.431-433

2018

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Quantum Mechanics

Principles and Practices of Molecular Properties, 2018, p.11-29

2018

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Second Quantization

Principles and Practices of Molecular Properties, 2018, p.423-429

2018

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Variational Perturbation Theory

Principles and Practices of Molecular Properties, 2018, p.445-450

2018

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Angular Momentum Algebra

Principles and Practices of Molecular Properties, 2018, p.441-444

2018

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Introduction

Principles and Practices of Molecular Properties, 2018, p.1-9

2018

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Two‐Level Atom

Principles and Practices of Molecular Properties, 2018, p.451-456

2018

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Relativistic Hamiltonians for Chemistry: A Primer

Chemphyschem, 2011-12, Vol.12 (17), p.3077-3094

Saue, Trond

2011

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Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174113-174113

2018

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4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164101-164101

2022

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An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

The Journal of chemical physics, 2007-02, Vol.126 (6), p.064102-064102

2007

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Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

The Journal of chemical physics, 2016-11, Vol.145 (18), p.184107-184107

2016

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Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114106-114106

2022

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Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

Principles of direct 4-component relativistic SCF: application to caesium auride

Exact‐State Response Theory

Symmetry

Electronic and Nuclear Contributions to Molecular Properties

Response Functions and Spectroscopies

Approximate Electronic State Response Theory

Particles and Fields

Operator Algebra

Spin Matrix Algebra

Units

Fourier Transforms

Quantum Mechanics

Second Quantization

Variational Perturbation Theory

Angular Momentum Algebra

Introduction

Two‐Level Atom

Relativistic Hamiltonians for Chemistry: A Primer

Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

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