Aarhus University Seal / Aarhus Universitets segl

Jeppe Olsen

  1. 2019
  2. Published

    Cluster perturbation theory : I. Theoretical foundation for a coupled cluster target state and ground-state energies. / Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 150, No. 13, 134109, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  3. Published

    Cluster perturbation theory. II. Excitation energies for a coupled cluster target state. / Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 150, No. 13, 134109, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  4. Published

    Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties. / Pawlowski, Filip; Olsen, Jeppe; Jørgensen, Poul.

    In: The Journal of Chemical Physics, Vol. 150, No. 13, 134111, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  5. Published

    Cluster perturbation theory. V : Theoretical foundation for cluster linear target states. / Pawlowski, Filip; Olsen, Jeppe; Jørgensen, Poul.

    In: The Journal of Chemical Physics, Vol. 150, No. 13, 134112, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  6. Published

    Cluster perturbation theory : III. Perturbation series for coupled cluster singles and doubles excitation energies. / Baudin, Pablo; Pawłowski, Filip; Bykov, Dmytro; Liakh, Dmitry; Kristensen, Kasper; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 150, No. 13, 134110, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  7. 2018
  8. Published

    Dynamic correlation for non-orthogonal reference states : Improved perturbational and variational methods. / Kähler, Sven; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 149, No. 14, 144104, 14.10.2018.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  9. 2017
  10. Published

    Pushing configuration-interaction to the limit : Towards massively parallel MCSCF calculations. / Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; Gagliardi, Laura; Jong, Wibe de.

    In: The Journal of Chemical Physics, Vol. 147, No. 18, 2017, p. 184111, 1-13.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  11. Published

    Collecting all intermediates with an optimal scaling for the generalised-active-space coupled-cluster method with application to SbH. / Sørensen, Lasse Kragh; Olsen, Jeppe.

    In: Molecular Physics, Vol. 115, No. 1-2, 2017, p. 90-108.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  12. Published

    Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT) : Dynamic electron correlation for large, compact active spaces. / Kähler, Sven; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 147, No. 17, 174106, 07.11.2017.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  13. Published

    Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals. / Høyvik, Ida-Marie; Olsen, Jeppe; Jørgensen, Poul.

    In: Molecular Physics, Vol. 115, No. 1-2, 2017, p. 16-25.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  14. 2016
  15. Published

    Erratum : Multiconfiguration Pair-Density Functional Theory (J. Chem. Theory Comput. (2014) 10:9 (3669-3680)). / Li Manni, Giovanni; Carlson, Rebecca K.; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G.; Gagliardi, Laura.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 1, 2016, p. 458.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperComment/debateResearchpeer-review

  16. Published

    Second-order perturbation theory for generalized active space self-consistent-field wave functions. / Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 7, 2016, p. 3208-3213.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  17. Published

    A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation. / Kristensen, Kasper; Eriksen, Janus Juul; Matthews, Devin A; Olsen, Jeppe; Jørgensen, Poul.

    In: The Journal of Chemical Physics, Vol. 144, No. 6, 064103, 11.02.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  18. Published

    Convergence of coupled cluster perturbation theory. / Eriksen, Janus Juul; Kristensen, Kasper; Matthews, Devin; Jørgensen, Poul; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 145, No. 22, 224104, 14.12.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  19. Published

    Molecular response properties in equation of motion coupled cluster theory : A time-dependent perspective. / Coriani, Sonia; Pawlowski, Filip Ludwik; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 144, No. 2, 024102, 14.01.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  20. 2015
  21. Published

    Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian. / Pawlowski, Filip Ludwik; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 142, No. 11, 114109, 2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  22. Published

    Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer. / Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 143, No. 11, 114102, 2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  23. 2014
  24. Published

    A direct method to transform between expansions in the configuration state function and Slater determinant bases. / Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 141, No. 3, 034112, 21.07.2014.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  25. Published

    Multiconfiguration Pair-Density Functional Theory. / Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxie; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura.

    In: Journal of Chemical Theory and Computation, Vol. 10, No. 9, 09.2014, p. 3669-3680.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  26. Published

    Equation-of-motion coupled cluster perturbation theory revisited. / Eriksen, Janus Juul; Jørgensen, Poul; Olsen, Jeppe; Gauss, Jürgen.

    In: Journal of Chemical Physics, Vol. 140, 2014, p. 174114.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  27. Published

    The Dalton quantum chemistry program system. / Aidas, Kestutis; Angeli, C.; Bak, K.L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E.K.; Ekström, U.; Enevoldsen, T.; Eriksen, J.J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H.; Frediani, L.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A.C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M.F.; Jansík, B.; Jensen, H.J.A.; Jonsson, D.; Jørgensen, P.; Kauczor, J.; Kirpekar, S.; Kjærgaard, T.; Klopper, W.; Knecht, Stefan; Kobayashi, R.; Koch, H.; Kongsted, J.; Krapp, A.; Kristensen, K.; Ligabue, A.; Lutnæs, O.B.; Melo, J.I.; Mikkelsen, K.V.; Myhre, R.H.; Neiss, C.; Nielsen, C.B.; Norman, P.; Olsen, J.; Olsen, J.M.H.; Osted, A.; Packer, M.J.; Pawlowski, F.; Pedersen, T.B.; Provasi, P.F.; Reine, S.; Rinkevicius, Z.; Ruden, T.A.; Ruud, K.; Rybkin, V.V.; Sałek, P.; Samson, C.C.M.; de Merás, A.S.; Saue, T.; Sauer, Stephan P. A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A.H.; Sylvester-Hvid, K. O.; Taylor, P.R.; Teale, A.M.; Tellgren, E.I.; Tew, D.P.; Thorvaldsen, A.J.; Thøgersen, L.; Vahtras, O.; Watson, M.A.; Wilson, Douglas; Ziolkowski, M.; Ågren, H.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, No. 3, 2014, p. 269–284.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  28. 2013
  29. Published

    Dissociation of the Chromium Dimer using Ensemble DFT with Second Order Optimisation and Blinkers. / Nygaard, Cecilie Riis; Olsen, Jeppe.

    2013.

    Research output: Contribution to conferencePosterCommunication

  30. Published

    A Second-Order Unconstrained Optimization Method for Canonical-Ensemble Density-Functional Methods. / Nygaard, Cecilie Riis; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 138, No. 9, 094109, 05.03.2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  31. Published

    The energy, orbitals and electric properties of the ozone molecule with ensemble density functional theory. / Nygaard, Cecilie Riis; Olsen, Jeppe.

    In: Molecular Physics, Vol. 111, No. 9-11, 2013, p. 1259-1270.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  32. Published

    SplitGAS Method for Strong Correlation and the Challenging Case of Cr2. / Li Manni, Giovanni; Ma, Dongxie; Aquilante , Francesco ; Olsen, Jeppe; Gagliardi, Laura.

    In: Journal of Chemical Theory and Computation, Vol. 9, No. 8, 13.06.2013, p. 3375-3384.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  33. Published

    General Active Space Commutator-Based Coupled Cluster Theory of General Excitation Rank for Electronically Excited States. Implementation and Application to ScH. / Hubert, Mickael ; Olsen, Jeppe; Loras, Jessica; Fleig, Timo.

    In: Journal of Chemical Physics, Vol. 139, 194106 , 11.2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  34. 2012
  35. Published

    Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules XH (X = As, Sb, Bi). / Hubert, Mickael; Sørensen, Lasse Kragh; Olsen, Jeppe; Fleig, Timo.

    In: Physical Review A, Vol. 86, 2012, p. 012503.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  36. Published

    Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. / Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul; Kristensen, Kasper; Olsen, Jeppe; Ruud, Kenneth.

    In: Chemical Reviews, Vol. 112, No. 543, 2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  37. 2011
  38. Published

    Two- and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH. / Sørensen, Lasse Kragh; Olsen, Jeppe; Fleig, Timo .

    In: Journal of Chemical Physics, Vol. 134, No. 21, 07.06.2011, p. 214102-1 - 214102-16.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  39. Published

    The CASSCF Method: A Perspective and Commentary. / Olsen, Jeppe.

    In: International Journal of Quantum Chemistry, Vol. 111, No. 13, 05.11.2011, p. 3267-3272.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  40. 2010
  41. Published

    A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method. / Sørensen, Lasse Kragh; Fleig, T. ; Olsen, Jeppe.

    In: Zeitschrift für Physikalische Chemie: International journal of research in physical chemistry and chemical physics, Vol. 224, No. 3-4, 2010, p. 671-680.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  42. 2009
  43. Published

    Maximum locality in occupied and virtual orbital spaces using a least change strategy. / Ziolkowski, Marcin; Jansik, Branislav; Jørgensen, Poul; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 131, 2009, p. 124112.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  44. Published

    Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations. / Kragh Sørensen, Lasse; Fleig, Timo; Olsen, Jeppe.

    In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, No. 16, 2009, p. 165102.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  45. Published

    A stepwise atomic valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. / Jansik, Branislav; Høst, Stinne; Johansson, Mikael Peter; Olsen, Jeppe; Jørgensen, Poul; Helgaker, Trygve.

    In: Physical Chemistry Chemical Physics, Vol. 11, No. 27, 2009, p. 5805-5813.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  46. Published

    Robust and Reliable Multilevel Minimization of the Kohn−Sham Energy. / Jansik, Branislav; Høst, Stinne; Johansson, Mikael Peter; Olsen, Jeppe; Jørgensen, Poul; Helgaker, Trygve.

    In: Journal of Chemical Theory and Computation, Vol. 5, 2009, p. 1027–1032.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  47. 2008
  48. Published

    An efficient algorithm for solving nonlinear equations with a minimal number of trial vectors: Applications to atomic-orbital based coupled-cluster theory. / Ziolkowski, Marcin; Weijo, Ville; Jørgensen, Poul; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 128, 2008, p. 204105.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  49. Published

    Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. / Kjærgaard, Thomas; Jørgensen, Poul; Olsen, Jeppe; Coriani, Sonia; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 129, No. 5, 2008, p. 054106.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  50. Published

    Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment. / Johansson, Mikael Peter; Olsen, Jeppe.

    In: Journal of Chemical Theory and Computation, Vol. 4, 2008, p. 1460-1471.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  51. Published

    A ground-state directed optimization scheme for the Kohn-Sham energy. / Høst, Stinne; Jansik, Branislav; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Helgaker, Trygve.

    In: Physical Chemistry Chemical Physics, Vol. 10, 2008, p. 5344.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  52. Published

    The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices. / Høst, Stinne; Olsen, Jeppe; Jansik, Branislav; Thøgersen, Lea; Jørgensen, Poul; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 129, 2008, p. 124106.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  53. Published

    Stability of the three tetracoordinated dianions Ni(CN)2-4 , Cr(SCN)2-4 , and Cu(N3)2-4     . / Drenck, K.; Jensen, Frank; Olsen, Jeppe; Nielsen, Steen Brøndsted.

    In: Chemical Physics, Vol. 353, 2008, p. 189-192.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  54. 2007
  55. Published

    General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. / Weijo, Ville; Manninen, Pekka; Jørgensen, Poul; Christiansen, Ove; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 127, 2007, p. 074106.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  56. Published

    Linear-scaling implementation of molecular electronic self-consistent field theory. / Salek, Pawel; Høst, Stinne; Thøgersen, Lea; Jørgensen, Poul; Manninen, Pekka; Olsen, Jeppe; Jansik, Branislav; Reine, Simen; Pawlowski, Filip; Tellgren, Erik; Helgaker, Trygve; Coriani, Sonia.

    In: Journal of Chemical Physics, Vol. 126, 2007, p. 114110-1 - 114110-16.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  57. Published

    Linear-scaling symmetric square-root decomposition of the overlap matrix. / Jansik, Branislav; Høst, Stinne; Jørgensen, Poul; Olsen, Jeppe; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 126, 2007, p. 124104-9.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  58. Published

    Towards Black-box Linear Scaling Optimization in Hartree-Fock and Kohn-Sham Theories. / Høst, Stinne; Olsen, Jeppe; Jansik, Branislav; Jørgensen, Poul; Reine, Simen; Helgaker, Trygve; Salek, Pawel; Coriani, Sonia.

    In: Lecture Series on Computer and Computational Sciences, Vol. 6, 2007, p. 177-189.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearch

  59. Published

    Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. / Coriani, Sonia; Høst, Stinne; Jansik, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Pawlowski, Filip; Helgaker, Trygve; Salek, Pawel.

    In: Journal of Chemical Physics, Vol. 126, No. 15, 2007, p. 154108-1 - 154108-11.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  60. 2006
  61. Published

    Coupled cluster theory in a projected atomic orbital basis. / Christiansen, Ove; Manninen, Pekka; Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 124, 2006, p. 084103-1- 084103-9.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  62. 2005
  63. Published

    The trust-region self-consistent field method in Kohn-Sham density-functional theory. / Thøgersen, Lea; Olsen, Jeppe; Köhn, Andreas; Jørgensen, Poul; Salek, Pawel; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 123, 2005, p. 074103-1-17.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  64. Published

    Quadratic Response Functions in a Second-Order Polarization Propagator Framework. / Olsen, Jeppe; Jørgensen, Poul; Helgaker, T.; Oddershede, J.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 109, 2005, p. 11618-11628.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  65. Published

    Spontaneous abortion in IVF couples - a role of male welding exposure. / Hjollund, N H; Bonde, J P; Ernst, E; Lindenberg, S; Andersen, A N; Olsen, J; Hjøllund, Niels Henrik Ingvar.

    In: Human reproduction (Oxford, England), Vol. 20, No. 7, 2005, p. 1793-1797.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  66. 2004
  67. Published

    Wave Function-Based Quantum Chemistry. / Jørgensen, Poul; Olsen, Jeppe; Helgaker, Trygve; Klopper, Wim.

    Computational Medicinal Chemistry for Drug Discovery. ed. / Patrick Bultinck; Hans de Winter; Wilfried Langenaeker; Jan P. Tollenaere. New York : Marcel Decker Inc, 2004. p. 57-88.

    Research output: Contribution to book/anthology/report/proceedingBook chapterEducationpeer-review

  68. Published

    A coupled cluster and full configuration interaction study of CN and CN-. / Thøgersen, L.; Olsen, J.

    In: Chemical Physics Letters, Vol. 393, 2004, p. 36-43.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  69. Published

    A coupled cluster and full configuration interaction study of CN and CN-. / Thøgersen, Lea; Olsen, Jeppe.

    In: Chemical Physics Letters, Vol. 393, 2004, p. 36-43.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  70. Published

    The trust-region self-consistent field method: Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. / Thøgersen, Lea; Olsen, Jeppe; Yeager, D.; Jørgensen, Poul; Salek, Pawel; Helgaker, Trygve.

    In: Journal of Chemical Physics, Vol. 121, 2004, p. 16-27.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  71. Published

    Equilibrium Geometry of the Ethynyl (CCH) Radical. / Szalay, P.G.; Thøgersen, L.S.; Olsen, J.; Kállay, M.; Gauss, J.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 108, 2004, p. 3030-3034.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  72. Published

    Equilibrium Geometry of the Ethynyl (CCH) Radical. / Szalay, Péter G.; Thøgersen, Lea Sander; Olsen, Jeppe; Kállay, M.; Gauss, Jürgen.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 108, 2004, p. 3030-3034.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  73. Published

    Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO. / Ruden, T.A.; Helgaker, T.; Jørgensen, P.; Olsen, J.

    In: Journal of Chemical Physics, Vol. 121, No. 12, 2004, p. 5874-5884.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  74. Published

    A priori calculation of molecular properties to chemical accuracy. / Helgaker, T.; Ruden, T.A.; Jørgensen, P.; Olsen, J.; Klopper, W.

    In: J. Phys. Org. Chem., Vol. 17, 2004, p. 913-933.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  75. 2003
  76. Published

    Coupled-cluster connected-quadruples corrections to atomization energies. / Ruden, T.A.; Helgaker, T.; Jørgensen, P.; Olsen, J.

    In: Chemical Physics Letters, Vol. 371, 2003, p. 62-67.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  77. 2002
  78. Published

    Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants. / Pawlowski, F.; Jørgensen, P.; Olsen, J.; Hegelund, Flemming; Helgaker, T.; Gauss, J.; Bak, K.L.; Stanton, J.F.

    In: Journal of Chemical Physics, Vol. 116, 2002, p. 6482-6496.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearch

  79. 2001
  80. Published

    Atoms, Molecules and Quantum Dots in Laser Fields: Fundamental Processes. / Braskén, M.; Lindberg, M.; Sundholm, D.; Olsen, J.; Bloembergen, N. (Editor); Rahman, N. (Editor); Rizzo, A. (Editor).

    Bologna : Società Italiana di Fisica, 2001. p. 144107-1-144107-18.

    Research output: Working paperResearch

  81. Published

    Highly accurate ab initio computation of thermochemical data. / Helgaker, T.; Bak, K.L.; Halkier, A.; Jørgensen, P.; Klopper, W.; Olsen, J.; I.J.Cioslowski. (Editor).

    Quantum-Mechanical Prediction of Thermochemical Data. Dordrecht : Kluwer Academic Publishers, 2001.

    Research output: Contribution to book/anthology/report/proceedingBook chapterResearch

  82. Published

    A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods. / Sattelmeyer, K.W.; Stanton, J.F.; Olsen, J.; Gauss, J.

    In: Chem. Phys. Letters, Vol. 347, 2001, p. 499-504.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  83. Published

    Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF. / Larsen, H.; Olsen, J.; Jørgensen, P.; Gauss, J.

    In: Chem. Phys. Letters, Vol. 342, 2001, p. 200-206.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  84. Published

    Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner. / Larsen, H.; Olsen, J.; Jørgensen, P.; Helgaker, T.

    In: Journal of Chemical Physics, Vol. 115, 2001, p. 9685-9697.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  85. Published

    Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory. / Larsen, H.; Helgaker, T.; Olsen, J.; Jørgensen, P.

    In: Journal of Chemical Physics, Vol. 115, 2001, p. 10344-10352.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  86. Published

    Triplet excitation energies in full configuration interaction and coupled-cluster theory. / Larsen, H.; Hald, K.; Olsen, J.; Jørgensen, P.

    In: Journal of Chemical Physics, Vol. 115, 2001, p. 3015-3020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  87. Published

    A general coupled cluster study of the N2 molecule. / Krogh, J.W.; Olsen, J.

    In: Chem. Phys. Letters, Vol. 344, 2001, p. 578-586.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  88. Published

    An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule. / Hald, K.; Jørgensen, P.; Olsen, J.; Jaszunski, M.

    In: Journal of Chemical Physics, Vol. 115, 2001, p. 671-679.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  89. Published

    CC3 triplet excitation energies using an explicit spin coupled excitation space. / Hald, K.; Hättig, C.; Olsen, J.; Jørgensen, P.

    In: Journal of Chemical Physics, Vol. 115, 2001, p. 3545-3552.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  90. Published

    The generalized active space concept for the relativistic treatment ofelectron correlation. I. Kramers-restricted two-component configuration interaction. / Fleig, T.; Olsen, J.; Marian, C.M.

    In: J. Chem. Phys. B., 2001.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  91. Published

    Chemical accuracy from "Coulomb hole" extrapolated molecular quantum-mechanical calculations. / Bak, K.L.; Halkier, A.; Jørgensen, P.; Olsen, J.; Helgaker, T.; Klopper, W.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 567, 2001, p. 375-384.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  92. Published

    Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations. / Bak, KL; Halkier, A.; Jorgensen, P; Olsen, Jeppe; Helgaker, T.; Klopper, W.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 567, 13.06.2001, p. 375-384.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  93. Published

    The Accurate Determination of Molecular Equlibrium Structures. / Bak, K.L.; Gauss, J.; Jørgensen, P.; Olsen, J.; Helgaker, T.; Stanton, J.F.

    In: Journal of Chemical Physics, Vol. 114, 2001, p. 6548-6556.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  94. Published

    The accurate determination of molecular equilibrium structures. / Bak, Keld L.; Gauss, Jürgen; Jørgensen, Poul; Olsen, Jeppe; Helgaker, Trygve; Stanton, J.F.

    In: Journal of Chemical Physics, Vol. 114, No. 15, 15.04.2001, p. 6548-6556.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  95. 2000
  96. Published

    Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2. / Larsen, Helena; Olsen, Jeppe; Jørgensen, Poul; Christiansen, O.

    In: Journal of Chemical Physics, Vol. 113, No. 16, 6677, 2000.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  97. Published

    Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies. / Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe; Helgaker, T.; Gauss, J.

    In: Chemical Physics Letters, Vol. 317, No. 1-2, 2000, p. 116-122.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  98. 1995
  99. Published

    A NUMERICALLY STABLE ORBITAL CONNECTION FOR THE CALCULATION OF ANALYTICAL HESSIANS USING PERTURBATION-DEPENDENT BASIS-SETS. / Ruud, K.; Helgaker, T.; Olsen, Jeppe; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 235, No. 1-2, 17.03.1995, p. 47-52.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  100. Published

    ACCURATE MAGNETIZABILITIES OF THE ISOELECTRONIC SERIES BEH-, BH, AND CH+ - THE MCSCF-GIAO APPROACH. / Ruud, K.; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe.

    In: Chemical Physics, Vol. 195, No. 1-3, 01.06.1995, p. 157-169.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  101. Published

    ORBITAL CONNECTIONS FOR PERTURBATION-DEPENDENT BASIS-SETS. / Olsen, Jeppe; Bak, Keld L.; Ruud, K.; Helgaker, T.; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 03.1995, p. 421-439.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  102. Published

    AB-INITIO CALCULATION OF ELECTRONIC CIRCULAR-DICHROISM FOR TRANS-CYCLOOCTENE USING LONDON ATOMIC ORBITALS. / Bak, Keld L.; Hansen, Aage E.; Ruud, K.; Helgaker, T.; Olsen, Jeppe; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 03.1995, p. 441-458.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  103. 1994
  104. Published

    VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS. / Helgaker, T.; Ruud, K.; Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe.

    In: Faraday Discussions, Vol. 99, 1994, p. 165-180.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  105. 1992
  106. Published

    1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY. / Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.; Olsen, Jeppe; Helgaker, T.

    In: Journal of Chemical Physics, Vol. 97, No. 10, 15.11.1992, p. 7573-7584.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  107. Published

    First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory. / Bak, Keld Lars; Jørgensen, Poul; Jensen, Hans Jørgen Aa; Olsen, Jeppe; Helgaker, Trygve.

    In: The Journal of Chemical Physics, Vol. 97, No. 10, 1992, p. 7573-7584.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review