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Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (19), p.6672-6687

Christiansen, Ove

2012

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Vibrational structure theory : new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (23), p.2942-2953

CHRISTIANSEN, Ove

2007

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Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241704-241704

2018

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Vibrational coupled cluster theory

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2149-2159

Christiansen, Ove

2004

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Excited state coupled cluster methods

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.566-584

2012

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Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

The Journal of chemical physics, 2019-04, Vol.150 (13), p.131102-131102

2019

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A Gaussian process regression adaptive density guided approach for potential energy surface construction

The Journal of chemical physics, 2020-08, Vol.153 (6), p.064105-064105

2020

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Linear-scaling generation of potential energy surfaces using a double incremental expansion

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

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Møller–Plesset perturbation theory for vibrational wave functions

The Journal of chemical physics, 2003-09, Vol.119 (12), p.5773-5781

Christiansen, Ove

2003

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Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (5), p.3445-3456

2018

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Extended vibrational coupled cluster: Stationary states and dynamics

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044133-044133

2020

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Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Physical review. A, Atomic, molecular, and optical physics, 2012-02, Vol.85 (2), p.022507, Article 022507

2012

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Optimized coordinates in vibrational coupled cluster calculations

The Journal of chemical physics, 2014-04, Vol.140 (15), p.204118

2014

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A second quantization formulation of multimode dynamics

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2140-2148

Christiansen, Ove

2004

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Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level

The Journal of chemical physics, 2019-10, Vol.151 (15), p.154116-154116

2019

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Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1616-1628

2012

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Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory

The Journal of chemical physics, 2013-03, Vol.138 (12), p.124311-124311

2013

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Vibrational excitation energies from vibrational coupled cluster response theory

The Journal of chemical physics, 2007-05, Vol.126 (20), p.204101-204101-11

2007

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Response theory for vibrational wave functions

The Journal of chemical physics, 2005-05, Vol.122 (19), p.194105-194105

Christiansen, Ove

2005

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Adaptive density-guided approach to double incremental potential energy surface construction

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194105-194105

2020

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FALCON: A method for flexible adaptation of local coordinates of nuclei

The Journal of chemical physics, 2016-02, Vol.144 (7), p.074108-074108

2016

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Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

The Journal of chemical physics, 2006-09, Vol.125 (12), p.124108-124108

2006

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Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

The Journal of chemical physics, 2007-04, Vol.126 (15), p.154112-154112-18

2007

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An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

Theoretical chemistry accounts, 2009-08, Vol.123 (5-6), p.413-429

2009

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Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

The Journal of chemical physics, 2014-12, Vol.141 (24), p.244107-244107

2014

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Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

Vibrational structure theory : new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

Vibrational coupled cluster theory

Excited state coupled cluster methods

Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

A Gaussian process regression adaptive density guided approach for potential energy surface construction

Linear-scaling generation of potential energy surfaces using a double incremental expansion

Møller–Plesset perturbation theory for vibrational wave functions

Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces

Extended vibrational coupled cluster: Stationary states and dynamics

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Optimized coordinates in vibrational coupled cluster calculations

A second quantization formulation of multimode dynamics

Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory

Vibrational excitation energies from vibrational coupled cluster response theory

Response theory for vibrational wave functions

Adaptive density-guided approach to double incremental potential energy surface construction

FALCON: A method for flexible adaptation of local coordinates of nuclei

Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

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