Aarhus University Seal / Aarhus Universitets segl

Jeppe Olsen

  1. Journal article › Research › Not peer-reviewed
  2. 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

  3. 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

  4. Journal article › Research › Peer-reviewed
  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  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

    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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. Published

    Convergence patterns and rates in two-state perturbation expansions. / Olsen, Jeppe; Jørgensen, Poul.

    In: Journal of Chemical Physics, Vol. 151, No. 8, 084108, 08.2019.

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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

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