Hans Jørgen Aagaard Jensen

发表

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

Emmanuel Fromager, Emmanuel Fromager, Hans Jørgen Aagaard Jensen, 2008 .

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

Julien Toulouse, Emmanuel Fromager, J. Toulouse, 2007, The Journal of chemical physics.

Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be 2 , Mg 2 , and Ca 2

Renzo Cimiraglia, Emmanuel Fromager, R. Cimiraglia, 2010 .

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

Emmanuel Fromager, Hans Jørgen Aagaard Jensen, Y. Cornaton, 2013, 1306.5885.

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

Markus Reiher, Stefan Knecht, M. Reiher, 2015, The Journal of chemical physics.

Electron Correlation in Molecules Using Direct Second Order MCSCF

Hans Jørgen Aagaard Jensen, 1994 .

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

Jacob Kongsted, Jógvan Magnus Haugaard Olsen, Stefan Knecht, 2015, The Journal of chemical physics.

Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone.

Kenneth Ruud, Jacob Kongsted, Bin Gao, 2015, The Journal of chemical physics.

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

Erik Rosendahl Kjellgren, E. Hedegård, Erik Donovan Hedegård, 2019, The Journal of chemical physics.

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

Jacob Kongsted, J. Kongsted, N. List, 2013, The Journal of chemical physics.

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

Jacob Kongsted, Nanna Holmgaard List, J. Kongsted, 2016, Physical chemistry chemical physics : PCCP.

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

Emanuel H. Rubensson, Hans Jørgen Aagaard Jensen, 2006 .

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

Patrick Norman, Nanna Holmgaard List, Trond Saue, 2015, The Journal of chemical physics.

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

Jacob Kongsted, Patrick Norman, Nanna Holmgaard List, 2017, The Journal of chemical physics.

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

Julien Toulouse, J. Toulouse, E. Hedegård, 2017, The Journal of chemical physics.

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.

Stefan Knecht, Emmanuel Fromager, S. Knecht, 2013, The Journal of chemical physics.

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

P. Lantto, Hans Jørgen Aagaard Jensen, J. Vaara, 2007, The Journal of chemical physics.

Modeling enzymatic transition states by force field methods

F. Jensen, Hans Jørgen Aagaard Jensen, M. Hansen, 2009 .

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

K. Pernal, Ewa Pastorczak, P. Kowalski, 2019, Journal of chemical theory and computation.

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

P. Jørgensen, Hans Jørgen Aagaard Jensen, V. Špirko, 1992 .

MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone

H. Ågren, Hans Jørgen Aagaard Jensen, D. Nordfors, 1991 .

Full four‐component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides

Hans Jørgen Aa Jensen, L. Visscher, T. Enevoldsen, 1999 .

Relativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H

L. Visscher, T. Enevoldsen, T. Saue, 2000 .

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory

H. Ågren, K. Ruud, B. Schimmelpfennig, 2002 .

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

J. Kongsted, N. List, E. Hedegård, 2013 .

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

M. Nielsen, S. Nielsen, Hans Jørgen Aagaard Jensen, 2003 .

Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X = C, Si, Ge, and Sn)

S. Kirpekar, Hans Jørgen Aagaard Jensen, J. Oddershede, 1997 .

S. Kirpekar, Hans Jørgen Aagaard Jensen, J. Oddershede, 1994 .

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

P. Norman, Hans Jørgen Aagaard Jensen, Johan Henriksson, 2005, The Journal of chemical physics.

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

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

H. Kurtz, Hans Jørgen Aagaard Jensen, B. Weiner, 2009 .

A powerful procedure for optimizing AGP states

J. V. Ortiz, Hans Jørgen Aagaard Jensen, Y. Öhrn, 2009 .

Propagator Calculations of Electronic Spectra of Photochromic Spirooxazines

Hans Jørgen Aagaard Jensen, J. Oddershede, Yasuhiro Shigemitsu, 2000 .

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water.

Hans Jørgen Aagaard Jensen, P. Reinholdt, W. Van den Heuvel, 2022, Journal of chemical theory and computation.

Does scaling or addition provide the correct frequency dependence of beta (omega ; omega, omega) at the correlated level? An investigation for six e sigma molecules

E. K. Dalskov, Hans Jørgen Aagaard Jensen, J. Oddershede, 1997 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 1989 .

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

J. Olsen, P. Jørgensen, A. S. D. Merás, 1991 .

The hyperpolarizability dispersion of neon is not anomalous

J. Olsen, P. Jørgensen, H. Hettema, 1991 .

2,2‘-Bithiophene Radical Cation: An Experimental and Computational Study

T. Keszthelyi, J. K. Pedersen, Hans Jørgen Aagaard Jensen, 2000 .

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

M. Repiský, S. Knecht, T. Saue, 2022, The Journal of chemical physics.

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.

V. McKee, Hans Jørgen Aagaard Jensen, J. Vaara, 2020, Physical chemistry chemical physics : PCCP.

Relativistic Polarizable Embedding.

Jógvan Magnus Haugaard Olsen, J. Kongsted, Radovan Bast, 2017, Journal of chemical theory and computation.

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

Trygve Helgaker, Einar Uggerud, Hans Jørgen Aa. Jensen, 1990 .

Erratum: Polarization propagator calculations with AGP reference state [J. Chem. Phys. 80, 2009 (1984)]

Hans Jørgen Aagaard Jensen, Y. Öhrn, B. Weiner, 1984 .

An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+

T. Helgaker, Hans Jørgen Aagaard Jensen, V. Špirko, 1991 .

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

Erik D Hedegård, Mickaël Hubert, Hans Jørgen Aa Jensen, 2016, Journal of chemical theory and computation.

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

Radovan Bast, Trond Saue, Hans Jørgen Aa. Jensen, 2009 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

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

Kurt V. Mikkelsen, Jacob Kongsted, Janus Juul Eriksen, 2012, J. Comput. Chem..

AGP Propagator calculations

Hans Jørgen Aagaard Jensen, Y. Öhrn, B. Weiner, 1983 .

Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Properties

Hans Jørgen Aagaard Jensen, 1986 .

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

Jógvan Magnus H. Olsen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen, 2016, J. Comput. Chem..

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory.

Erik D Hedegård, E. Hedegård, Hans Jørgen Aagaard Jensen, 2016, The journal of physical chemistry. A.

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

Walter Thiel, Stephan P.A. Sauer, Henrik F. Pitzner-Frydendahl, 2015 .

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

Stefan Knecht, Emmanuel Fromager, Bruno Senjean, 2015, 1504.06477.

A multiconfigurational hybrid density-functional theory.

A. Savin, J. Toulouse, K. Sharkas, 2012, The Journal of chemical physics.

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

Stefan Knecht, Emmanuel Fromager, S. Knecht, 2012, The Journal of chemical physics.

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

Emmanuel Fromager, Hans Jørgen Aagaard Jensen, 2011, The Journal of chemical physics.

Direct one‐index transformations in multiconfiguration response calculations

Olav Vahtras, Hans Jorgen Aagard Jensen, O. Vahtras, 1994, J. Comput. Chem..

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

Jógvan Magnus Haugaard Olsen, J. Kongsted, A. H. Steindal, 2012, The journal of physical chemistry letters.

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

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2013 .

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

D. M. Bishop, Patrick Norman, Jens Oddershede, 2005, The Journal of chemical physics.

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

Roberto Di Remigio, Xin Li, Trygve Helgaker, 2020, The Journal of chemical physics.

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

P. Norman, Hans Jørgen Aagaard Jensen, 2012 .

Multi-configurational short-range density functional theory can describe spin-spin coupling constants of transition metal complexes.

Hans Jørgen Aagaard Jensen, E. Kjellgren, 2021, The Journal of chemical physics.

A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene

Martin J. Packer, Jens Oddershede, Hans Jørgen Aa. Jensen, 1996 .

Response Theory and Molecular Properties: (A Tribute to Jan Linderberg and Poul Jørgensen)

E. Brändas, J. Sabin, Hans Jørgen Aagaard Jensen, 2005 .

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

Jeppe Olsen, Poul Jørgensen, Hans Jørgen Aa. Jensen, 1989 .

An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models.

K. Pernal, Michał Hapka, Hans Jørgen Aagaard Jensen, 2022, The Journal of chemical physics.

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

Anna Kristina Schnack-Petersen, S. Sauer, Hans Jørgen Aagaard Jensen, 2020, The Journal of chemical physics.

Spin–orbit coupling in actinide cations

E. Ilton, P. Bagus, S. Knecht, 2012 .

Syddansk Universitet Spin–orbit coupling in actinide cations

E. Ilton, P. Bagus, S. Knecht, 2012 .

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

M. Reiher, S. Knecht, E. Hedegård, 2015, The Journal of chemical physics.

Dipole polarizability surfaces of ammonia

P. Jørgensen, Hans Jørgen Aagaard Jensen, V. Špirko, 1990 .

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

J. Kongsted, E. Hedegård, Hans Jørgen Aagaard Jensen, 2014 .