List of works - Hans Jørgen Aagaard Jensen

A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory

scientific article published in 2013

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules.

scientific article published in July 2008

A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

scientific article published in May 1986

A multiconfigurational hybrid density-functional theory.

scientific article published in July 2012

A quantum-mechanical perspective on linear response theory within polarizable embedding

scientific article published in June 2017

AGPPropagator calculations

scientific article published in January 1983

Ab initio potential energy function and geometry of the state of ammonia

scientific article published in March 1992

Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions

Accurate static and dynamic polarizabilities ofLi−

scientific article published in September 1989

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

scientific article published on 27 August 2013

An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

scientific article published in June 1987

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

scientific article published on 21 July 2011

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

scientific article published in November 2013

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

scientific article

Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = Si, Ge, and Sn)

scientific article published in November 1994

Correlated four-component EPR g-tensors for doublet molecules.

scientific article published on June 2013

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

scientific article published on 01 June 2020

Density matrix renormalization group with efficient dynamical electron correlation through range separation ⬇️

Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

scientific article published in December 2006

Dipole polarizability surfaces of ammonia

scientific article published in July 1990

Direct one-index transformations in multiconfiguration response calculations

scientific article published in June 1994

Electron correlation within the relativistic no-pair approximation.

scientific article published in August 2016

Erratum: "Density matrix renormalization group with efficient dynamical electron correlation through range separation" [J. Chem. Phys. 142, 224108 (2015)]

scientific article published on 01 April 2020

Evaluation of first- and second-order nonadiabatic coupling elements from large multiconfigurational self-consistent-field wave functions

scientific article published in December 1986

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

scientific article published on 5 January 2016

Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

scientific article published in January 1989

Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.

scientific article

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

scientific article published on 7 May 2013

First-order MP2 molecular properties in a relativistic framework

article published in 2005

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

scientific article published on 30 May 2013

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

scientific article published on 28 September 2009

Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding

scientific article published on 23 July 2019

Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

scientific article published on 25 April 2016

Large scale random phase calculations for direct self-consistent field wavefunctions

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+

scientific article published on 01 January 2008

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.

scientific article

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states ⬇️

scientific article published on 24 July 2015

Local electric fields and molecular properties in heterogeneous environments through polarizable embedding.

scientific article

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

scientific article published in September 1984

MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3B2states of ozone

scientific article published on 30 September 1992

MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3B2states of ozone

scientific article published in October 1991

Merging multireference perturbation and density-functional theories by means of range separation: Potential curves forBe2,Mg2, andCa2

scientific article published on 19 February 2010

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

scientific article published on 01 January 2015

Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore

scientific article published on 16 November 2012

Multi-configuration time-dependent density-functional theory based on range separation.

scientific article published in February 2013

Multiconfiguration linear-response approaches to the calculation of absolute photoionization cross sections: HF,H2O, and Ne

scientific article published in May 1993

Multiconfigurational short-range density-functional theory for open-shell systems

scientific article published on 7 June 2018

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

scientific article published on 17 May 2016

Nonlinear response theory with relaxation: the first-order hyperpolarizability.

scientific article published in November 2005

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

scientific article published on 8 June 2012

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

scientific article published on 21 February 2007

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species

scientific article published in 2009

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

scientific article published in April 2012

Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

scientific article published on 19 February 2014

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

scientific article published on March 2015

Preface

scientific article published in 2005

Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

scientific article published in October 2004

Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Factors, Electric Dipolar Moment and Adiabatic Corrections to the Potential Energy for Analysis of Spectra of HeH+

scientific article published in 2005

Relativistic Polarizable Embedding

scientific article published on 11 May 2017

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

scientific article published in 2009

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

scientific article published on 01 October 2007

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

scientific article published on 29 October 2018

Relaxation and correlation contributions to molecular double core ionization energies

scientific article published in May 1993

Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

scientific article published on 02 April 2020

Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea

scientific article published in November 1991

Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation

scientific article published on 7 August 2008

Spin–orbit coupling in actinide cations

scientific article published in September 2012

The DIRAC code for relativistic molecular calculations

scientific article published on 01 May 2020

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

scientific article published on 01 April 2020

The Vegard-Kaplan band and the phosphorescent decay of N2

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

scientific article published on 01 March 2006

The hyperpolarizability dispersion of neon is not anomalous

scientific article published in December 1991

The magnetic hyperpolarizability anisotropy of the neon atom

scholarly article by Michał Jaszuński et al published April 1992 in Chemical Physics Letters

The multi-configuration self-consistent field method within a polarizable embedded framework

scientific article

The polarization propagator based on an agp state: Theory and application to the helium atom

scientific article published on 9 July 2009

The tetrathiafulvalene dication in the gas phase: its formation and stability

scientific article published in 2003

Theoretical study of PbO and the PbO anion

scientific article published in June 2005

Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations

scientific article published on 01 September 2019

Two-photon absorption in the relativistic four-component Hartree–Fock approximation

scientific article published on 15 March 2005

List of works by Hans Jørgen Aagaard Jensen

A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules.

A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

A multiconfigurational hybrid density-functional theory.

A quantum-mechanical perspective on linear response theory within polarizable embedding

AGPPropagator calculations

Ab initio potential energy function and geometry of the state of ammonia

Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions

Accurate static and dynamic polarizabilities ofLi−

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = Si, Ge, and Sn)

Correlated four-component EPR g-tensors for doublet molecules.

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Density matrix renormalization group with efficient dynamical electron correlation through range separation ⬇️

Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

Dipole polarizability surfaces of ammonia

Direct one-index transformations in multiconfiguration response calculations

Electron correlation within the relativistic no-pair approximation.

Erratum: "Density matrix renormalization group with efficient dynamical electron correlation through range separation" [J. Chem. Phys. 142, 224108 (2015)]

Evaluation of first- and second-order nonadiabatic coupling elements from large multiconfigurational self-consistent-field wave functions

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

First-order MP2 molecular properties in a relativistic framework

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding

Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

Large scale random phase calculations for direct self-consistent field wavefunctions

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states ⬇️

Local electric fields and molecular properties in heterogeneous environments through polarizable embedding.

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3B2states of ozone

MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3B2states of ozone

Merging multireference perturbation and density-functional theories by means of range separation: Potential curves forBe2,Mg2, andCa2

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore

Multi-configuration time-dependent density-functional theory based on range separation.

Multiconfiguration linear-response approaches to the calculation of absolute photoionization cross sections: HF,H2O, and Ne

Multiconfigurational short-range density-functional theory for open-shell systems

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

Nonlinear response theory with relaxation: the first-order hyperpolarizability.

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

Preface

Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Factors, Electric Dipolar Moment and Adiabatic Corrections to the Potential Energy for Analysis of Spectra of HeH+

Relativistic Polarizable Embedding

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

Relaxation and correlation contributions to molecular double core ionization energies

Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea

Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation

Spin–orbit coupling in actinide cations

The DIRAC code for relativistic molecular calculations

The Dalton quantum chemistry program system

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The Vegard-Kaplan band and the phosphorescent decay of N2

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

The hyperpolarizability dispersion of neon is not anomalous

The magnetic hyperpolarizability anisotropy of the neon atom

The multi-configuration self-consistent field method within a polarizable embedded framework

The polarization propagator based on an agp state: Theory and application to the helium atom

The tetrathiafulvalene dication in the gas phase: its formation and stability