All Stories

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

    Article • The Journal of Chemical Physics, August 2021, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  2. The DIRAC code for relativistic molecular calculations

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen, Dr. Ignacio Agustin Aucar, Miroslav Iliaš, Andre Severo Pereira Gomes, Elke Fasshauer, Jógvan Magnus Haugaard Olsen

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

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Chemical Theory and Computation, July 2019, American Chemical Society (ACS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Nature Chemistry, October 2018, Springer Science + Business Media

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, June 2017, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  9. Relativistic Polarizable Embedding

    Article • Journal of Chemical Theory and Computation, May 2017, American Chemical Society (ACS)

    Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

  10. Electron correlation within the relativistic no-pair approximation

    Article • The Journal of Chemical Physics, August 2016, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  11. Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

    Article • Journal of Computational Chemistry, May 2016, Wiley

    Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    Professor Hans Jørgen Aagaard Jensen

  13. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

    Article • The Journal of Physical Chemistry A, January 2016, American Chemical Society (ACS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Review A, July 2015, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Molecular Physics, July 2015, Taylor & Francis

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  19. Theoretical study on ThF + , a prospective system in search of time-reversal violation

    Article • New Journal of Physics, April 2015, Institute of Physics Publishing

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

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

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Professor Hans Jørgen Aagaard Jensen

  23. 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

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  24. The Dalton quantum chemistry program system

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2013, Wiley

    Dr Stephan P. A. Sauer, Andrew Teale, Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Review A, August 2013, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Molecular Physics, May 2013, Taylor & Francis

    Miroslav Iliaš, Professor Hans Jørgen Aagaard Jensen

  29. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation inpara-nitroaniline

    Article • Molecular Physics, May 2013, Taylor & Francis

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • January 2013, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Physical Chemistry Letters, November 2012, American Chemical Society (ACS)

    Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

  33. Spin–orbit coupling in actinide cations

    Article • Chemical Physics Letters, September 2012, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  34. A multiconfigurational hybrid density-functional theory

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, April 2012, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Review A, February 2010, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

  39. Accurate calculations of the ground state and low-lying excited states of the (RbBa)+molecular ion: a proposed system for ultracold reactive collisions

    Article • Journal of Physics B Atomic Molecular and Optical Physics, February 2010, Institute of Physics Publishing

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, January 2010, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Miroslav Iliaš, Professor Hans Jørgen Aagaard Jensen

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

    Article • International Journal of Quantum Chemistry, July 2009, Wiley

    Professor Hans Jørgen Aagaard Jensen

  43. Direct restricted-step MCSCF calculations on the structure and spectrum of cyclobutadiene

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Professor Hans Jørgen Aagaard Jensen

  44. A powerful procedure for optimizing AGP states

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Professor Hans Jørgen Aagaard Jensen

  45. Modeling enzymatic transition states by force field methods

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Prof. Frank Jensen, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Review A, August 2008, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, July 2008, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, October 2007, American Institute of Physics

    Perttu Lantto, Miroslav Iliaš, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, February 2007, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  53. Can Electron Propagator Methods Be Used To Improve Polarization Propagator Methods?

    Article • January 2007, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  55. Rotationalgfactors calculated for diatomic molecular cations H2+, HeH+and NeH+

    Article • Journal of Physics B Atomic Molecular and Optical Physics, December 2006, Institute of Physics Publishing

    Professor Hans Jørgen Aagaard Jensen

  56. 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

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  57. Nonlinear response theory with relaxation: The first-order hyperpolarizability

    Article • The Journal of Chemical Physics, November 2005, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  58. Theoretical study of PbO and the PbO anion

    Article • Chemical Physics Letters, June 2005, Elsevier

    Miroslav Iliaš, Professor Hans Jørgen Aagaard Jensen

  59. First-order MP2 molecular properties in a relativistic framework

    Article • Chemical Physics, April 2005, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  61. 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+

    Article • January 2005, Elsevier

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

  62. Preface

    Article • January 2005, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  64. Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Chemistry Chemical Physics, January 2003, Royal Society of Chemistry

    Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  67. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

    Article • The Journal of Chemical Physics, January 2001, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  68. Ab initiocalculations of molecular resonant photoemission spectra

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen

  69. Operator representations in Kramers bases

    Article • Chemical Physics Letters, January 1995, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  70. The Vegard-Kaplan band and the phosphorescent decay of N2

    Article • Chemical Physics Letters, December 1994, Elsevier

    Professor Boris F Minaev, Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics, November 1994, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  72. MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

    Article • Theoretica Chimica Acta, October 1994, Springer Science + Business Media

    Professor Hans Jørgen Aagaard Jensen

  73. Direct one-index transformations in multiconfiguration response calculations

    Article • Journal of Computational Chemistry, June 1994, Wiley

    Professor Hans Jørgen Aagaard Jensen

  74. The nuclear spin—spin coupling in N2 and CO

    Article • Chemical Physics Letters, July 1993, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics, May 1993, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Review A, May 1993, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

  77. Relaxation and correlation contributions to molecular double core ionization energies

    Article • Chemical Physics, May 1993, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • International Journal of Quantum Chemistry, September 1992, Wiley

    Professor Hans Jørgen Aagaard Jensen

  79. The magnetic hyperpolarizability anisotropy of the neon atom

    Article • Chemical Physics Letters, April 1992, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Molecular Spectroscopy, March 1992, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  81. Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Application to azabenzenes

    Article • Chemical Physics, January 1992, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  82. The hyperpolarizability dispersion of neon is not anomalous

    Article • Chemical Physics Letters, December 1991, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, November 1991, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, October 1991, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • International Journal of Quantum Chemistry, October 1991, Wiley

    Professor Hans Jørgen Aagaard Jensen

  86. 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

    Article • Chemical Physics Letters, October 1990, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  87. Dipole polarizability surfaces of ammonia

    Article • Chemical Physics, July 1990, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, October 1989, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  89. Accurate static and dynamic polarizabilities ofLi−

    Article • September 1989, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

  90. Accurate photodetachment cross sections for Li-

    Article • Journal of Physics B Atomic Molecular and Optical Physics, July 1989, Institute of Physics Publishing

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, January 1989, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  92. On the validity of the equivalent core approximation in Born-Haber analyses of liquids and solutions

    Article • Chemical Physics Letters, December 1988, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  93. Solution of the large matrix equations which occur in response theory

    Article • Journal of Computational Physics, February 1988, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  94. A gradient extremal walking algorithm

    Article • Theoretica Chimica Acta, January 1988, Springer Science + Business Media

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, June 1987, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • December 1986, American Physical Society (APS)

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics, May 1986, Elsevier

    Professor Hans Jørgen Aagaard Jensen

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

    Article • Chemical Physics Letters, September 1984, Elsevier

    Professor Hans Jørgen Aagaard Jensen

  99. AGPPropagator calculations

    Article • International Journal of Quantum Chemistry, January 1983, Wiley

    Professor Hans Jørgen Aagaard Jensen