Professor Hans Jørgen Aagaard Jensen
University of Southern Denmark
Professor, Chemistry
Denmark
My co-authors include
Dr. Ignacio Agustin Aucar
Elke Fasshauer
Miroslav Iliaš
My Publications
The DIRAC code for relativistic molecular calculations
The Journal of Chemical Physics
May 2020
Triplet excitation energies from multiconfigurational short-range density-fun...
The Journal of Chemical Physics
September 2019
Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding
Journal of Chemical Theory and Computation
July 2019
Relativistic quantum chemical calculations show that the uranium molecule U2 has a quad...
Nature Chemistry
October 2018
Multiconfigurational short-range density-functional theory for open-shell systems
The Journal of Chemical Physics
June 2018
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfiguration...
Physical Chemistry Chemical Physics
January 2018
A quantum-mechanical perspective on linear response theory within polarizable embedding
The Journal of Chemical Physics
June 2017
Relativistic Polarizable Embedding
Journal of Chemical Theory and Computation
May 2017
Electron correlation within the relativistic no-pair approximation
The Journal of Chemical Physics
August 2016
Multipole moments for embedding potentials: Exploring different atomic allocation algor...
Journal of Computational Chemistry
May 2016
Investigation of Multiconfigurational Short-Range Density Functional Theory for Electro...
Journal of Chemical Theory and Computation
April 2016
Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
The Journal of Physical Chemistry A
January 2016
Local electric fields and molecular properties in heterogeneous environments through po...
Physical Chemistry Chemical Physics
January 2016
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functiona...
Physical Review A
July 2015
Performance of SOPPA-based methods in the calculation of vertical excitation energies a...
Molecular Physics
July 2015
Beyond the electric-dipole approximation: A formulation and implementation of molecular...
The Journal of Chemical Physics
June 2015
Density matrix renormalization group with efficient dynamical electron correlation thro...
The Journal of Chemical Physics
June 2015
Theoretical study on ThF + , a prospective system in search of time-reversal violation
New Journal of Physics
April 2015
Polarizable embedding with a multiconfiguration short-range density functional theory l...
The Journal of Chemical Physics
March 2015
Molecular quantum mechanical gradients within the polarizable embedding approach—Applic...
The Journal of Chemical Physics
January 2015
Polarizable embedding based on multiconfigurational methods: Current developments and t...
International Journal of Quantum Chemistry
February 2014
Assessment of charge-transfer excitations with time-dependent, range-separated density ...
The Journal of Chemical Physics
November 2013
The Dalton quantum chemistry program system
Wiley Interdisciplinary Reviews Computational Molecular Science
September 2013
Alternative separation of exchange and correlation energies in range-separated density-...
Physical Review A
August 2013
The multi-configuration self-consistent field method within a polarizable embedded fram...
The Journal of Chemical Physics
July 2013
Correlated four-component EPR g-tensors for doublet molecules
The Journal of Chemical Physics
June 2013
Gauge origin independent calculations of molecular magnetisabilities in relativistic fo...
Molecular Physics
May 2013
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in...
Molecular Physics
May 2013
Multi-configuration time-dependent density-functional theory based on range separation
The Journal of Chemical Physics
February 2013
A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multicon...
January 2013
Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore
The Journal of Physical Chemistry Letters
November 2012
Spin–orbit coupling in actinide cations
Chemical Physics Letters
September 2012
A multiconfigurational hybrid density-functional theory
The Journal of Chemical Physics
July 2012
On the importance of excited state dynamic response electron correlation in polarizable...
Journal of Computational Chemistry
June 2012
Phosphorescence parameters for platinum (II) organometallic chromophores: A study at th...
Chemical Physics Letters
April 2012
Analysis of self-consistency effects in range-separated density-functional theory with ...
The Journal of Chemical Physics
July 2011
Merging multireference perturbation and density-functional theories by means of range s...
Physical Review A
February 2010
Accurate calculations of the ground state and low-lying excited states of the (RbBa)+mo...
Journal of Physics B Atomic Molecular and Optical Physics
February 2010
Large-scale parallel configuration interaction. II. Two- and four-component double-grou...
The Journal of Chemical Physics
January 2010
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic fo...
The Journal of Chemical Physics
September 2009
The polarization propagator based on an agp state: Theory and application to the helium...
International Journal of Quantum Chemistry
July 2009
Direct restricted-step MCSCF calculations on the structure and spectrum of cyclobutadiene
International Journal of Quantum Chemistry
June 2009
A powerful procedure for optimizing AGP states
International Journal of Quantum Chemistry
June 2009
Modeling enzymatic transition states by force field methods
International Journal of Quantum Chemistry
January 2009
On the universality of the long-/short-range separation in multiconfigurational density...
The Journal of Chemical Physics
January 2009
Relativistic adiabatic time-dependent density functional theory using hybrid functional...
International Journal of Quantum Chemistry
January 2009
Self-consistent many-body perturbation theory in range-separated density-functional the...
Physical Review A
August 2008
A direct relativistic four-component multiconfiguration self-consistent-field method fo...
The Journal of Chemical Physics
July 2008
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativis...
The Journal of Chemical Physics
January 2008
Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonan...
The Journal of Chemical Physics
October 2007
On the universality of the long-/short-range separation in multiconfigurational density...
The Journal of Chemical Physics
February 2007
Can Electron Propagator Methods Be Used To Improve Polarization Propagator Methods?
January 2007
Determination of the chemical potential and HOMO/LUMO orbitals in density purification ...
Chemical Physics Letters
December 2006
Rotationalgfactors calculated for diatomic molecular cations H2+, HeH+and NeH+
Journal of Physics B Atomic Molecular and Optical Physics
December 2006
The generalized active space concept for the relativistic treatment of electron correla...
The Journal of Chemical Physics
March 2006
Nonlinear response theory with relaxation: The first-order hyperpolarizability
The Journal of Chemical Physics
November 2005
Theoretical study of PbO and the PbO anion
Chemical Physics Letters
June 2005
First-order MP2 molecular properties in a relativistic framework
Chemical Physics
April 2005
Two-photon absorption in the relativistic four-component Hartree–Fock approximation
The Journal of Chemical Physics
March 2005
Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Fact...
January 2005
Preface
January 2005
Quadratic response functions in the time-dependent four-component Hartree-Fock approxim...
The Journal of Chemical Physics
October 2004
Linear response at the 4-component relativistic level: Application to the frequency-dep...
The Journal of Chemical Physics
January 2003
The tetrathiafulvalene dication in the gas phase: its formation and stability
Physical Chemistry Chemical Physics
January 2003
Relativistic effects on linear and nonlinear polarizabilities studied by effective-core...
The Journal of Chemical Physics
April 2002
Near-resonant absorption in the time-dependent self-consistent field and multiconfigura...
The Journal of Chemical Physics
January 2001
Ab initiocalculations of molecular resonant photoemission spectra
The Journal of Chemical Physics
November 2000
Operator representations in Kramers bases
Chemical Physics Letters
January 1995
The Vegard-Kaplan band and the phosphorescent decay of N2
Chemical Physics Letters
December 1994
Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = S...
Chemical Physics
November 1994
MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2
Theoretica Chimica Acta
October 1994
Direct one-index transformations in multiconfiguration response calculations
Journal of Computational Chemistry
June 1994
The nuclear spin—spin coupling in N2 and CO
Chemical Physics Letters
July 1993
Large scale random phase calculations for direct self-consistent field wavefunctions
Chemical Physics
May 1993
Multiconfiguration linear-response approaches to the calculation of absolute photoioniz...
Physical Review A
May 1993
Relaxation and correlation contributions to molecular double core ionization energies
Chemical Physics
May 1993
MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3...
International Journal of Quantum Chemistry
September 1992
The magnetic hyperpolarizability anisotropy of the neon atom
Chemical Physics Letters
April 1992
Ab initio potential energy function and geometry of the state of ammonia
Journal of Molecular Spectroscopy
March 1992
Solvatochromatic shifts studied by multi-configuration self-consistent reaction field t...
Chemical Physics
January 1992
The hyperpolarizability dispersion of neon is not anomalous
Chemical Physics Letters
December 1991
Restricted and complete-active-space multiconfiguration linear response calculations of...
Chemical Physics Letters
November 1991
An ab initio investigation of the potential energy function and rotation—vibration ener...
Chemical Physics Letters
October 1991
MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3...
International Journal of Quantum Chemistry
October 1991
Integration of the classical equations of motion on ab initio molecular potential energ...
Chemical Physics Letters
October 1990
Dipole polarizability surfaces of ammonia
Chemical Physics
July 1990
Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurationa...
Chemical Physics Letters
October 1989
Accurate static and dynamic polarizabilities ofLi−
September 1989
Accurate photodetachment cross sections for Li-
Journal of Physics B Atomic Molecular and Optical Physics
July 1989
Excitation energies, transition moments and dynamic polarizabilities for CH+. A compari...
Chemical Physics Letters
January 1989
On the validity of the equivalent core approximation in Born-Haber analyses of liquids ...
Chemical Physics Letters
December 1988
Solution of the large matrix equations which occur in response theory
Journal of Computational Physics
February 1988
A gradient extremal walking algorithm
Theoretica Chimica Acta
January 1988
An efficient method for the calculation of generalized overlap amplitudes for core phot...
Chemical Physics Letters
June 1987
Evaluation of first- and second-order nonadiabatic coupling elements from large multico...
December 1986
A direct, restricted-step, second-order MC SCF program for large scale ab initio calcul...
Chemical Physics
May 1986
MC SCF optimization using the direct, restricted step, second-order norm-extended optim...
Chemical Physics Letters
September 1984
AGPPropagator calculations
International Journal of Quantum Chemistry
January 1983