Poul Jørgensen

  1. 2017
  2. Udgivet

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

    I: Molecular Physics, Bind 115, Nr. 1-2, 2017, s. 16-25.

    Publikation: Forskning - peer reviewTidsskriftartikel

  3. Udgivet
  4. Udgivet

    The divide–expand–consolidate coupled cluster scheme. / Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro; Kristensen, Kasper; Jørgensen, Poul.

    I: Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017.

    Publikation: Forskning - peer reviewTidsskriftartikel

  5. 2016
  6. Udgivet

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

    I: Journal of Chemical Physics, Bind 145, Nr. 22, 224104, 14.12.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  7. Udgivet

    Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions. / Eriksen, Janus Juul; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen.

    I: The Journal of Chemical Physics, Bind 144, Nr. 19, 194102, 05.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  8. Udgivet

    Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions. / Eriksen, Janus Juul; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen.

    I: The Journal of Chemical Physics, Bind 144, Nr. 19, 194103, 05.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  9. Udgivet

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

    I: The Journal of Chemical Physics, Bind 144, Nr. 6, 064103, 11.02.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  10. Udgivet

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

    I: Journal of Chemical Physics, Bind 144, Nr. 2, 024102, 14.01.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  11. Udgivet

    Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals. / Høyvik, Ida Marie; Jørgensen, Poul.

    I: Chemical Reviews, Bind 116, Nr. 5, 2016, s. 3306-3327.

    Publikation: Forskning - peer reviewTidsskriftartikel

  12. Udgivet

    Orbital spaces in the divide-expand-consolidate coupled cluster method. / Ettenhuber, Patrick; Baudin, Pablo; Kjærgaard, Thomas; Jørgensen, Poul; Kristensen, Kasper.

    I: The Journal of Chemical Physics, Bind 144, Nr. 16, 164116, 2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  13. 2015
  14. Udgivet

    Communication: The performance of non-iterative coupled cluster quadruples models. / Eriksen, Janus Juul; Matthews, Devin; Jørgensen, Poul; Gauss, Jürgen.

    I: The Journal of Chemical Physics, Bind 143, 041101, 22.07.2015.

    Publikation: Forskning - peer reviewTidsskriftartikel

  15. Udgivet
  16. Udgivet
  17. Udgivet

    Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations. / Ettenhuber, Patrick; Jørgensen, Poul.

    I: Journal of Chemical Theory and Computation, Bind 11, Nr. 4, 2015, s. 1518-1524.

    Publikation: Forskning - peer reviewTidsskriftartikel

  18. Udgivet

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

    I: Journal of Chemical Physics, Bind 142, Nr. 11, 114109, 2015.

    Publikation: Forskning - peer reviewTidsskriftartikel

  19. Udgivet

    On the convergence of perturbative coupled cluster triples expansions : Error cancellations in the CCSD(T) model and the importance of amplitude relaxation. / Eriksen, Janus J; Jørgensen, Poul; Gauss, Jürgen.

    I: Journal of Chemical Physics, Bind 142, Nr. 1, 014102, 2015.

    Publikation: Forskning - peer reviewTidsskriftartikel

  20. 2014
  21. Udgivet

    A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy. / Eriksen, Janus Juul; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul; Gauss, Jürgen.

    I: Journal of Chemical Physics, Bind 140, 2014, s. 064108.

    Publikation: Forskning - peer reviewTidsskriftartikel

  22. Udgivet

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

    I: Journal of Chemical Physics, Bind 140, 2014, s. 174114.

    Publikation: Forskning - peer reviewTidsskriftartikel

  23. Udgivet

    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.

    I: Wiley Interdisciplinary Reviews: Computational Molecular Science, Bind 4, Nr. 3, 2014, s. 269–284.

    Publikation: Forskning - peer reviewTidsskriftartikel

  24. 2013
  25. Udgivet

    A perspective on the localizability of Hartree-Fock orbitals. / Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas; Jørgensen, Poul.

    I: Theoretical Chemistry Accounts, Bind 133, Nr. 1, UNSP 1417 , 2013.

    Publikation: Forskning - peer reviewTidsskriftartikel

  26. Udgivet

    Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. / Høyvik, Ida-Marie; Jansik, Branislav; Kristensen, Kasper; Jørgensen, Poul.

    I: Journal of Computational Chemistry, Bind 34, Nr. 15, 2013, s. 1311-1320.

    Publikation: Forskning - peer reviewTidsskriftartikel

  27. Udgivet

    Localized orbitals from basis sets augmented with diffuse functions. / Høyvik, Ida-Marie; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 138, Nr. 20, 204104, 2013.

    Publikation: Forskning - peer reviewTidsskriftartikel

  28. Udgivet

    Pipek-Mezey localization of occupied and virtual orbitals. / Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul.

    I: Journal of Computational Chemistry, Bind 34, Nr. 17, 2013, s. 1456-1462.

    Publikation: Forskning - peer reviewTidsskriftartikel

  29. Udgivet

    The divide–expand–consolidate MP2 scheme goes massively parallel. / Kristensen, Kasper; Kjærgaard, Thomas; Høyvik, Ida-Marie; Ettenhuber, Patrick; Jørgensen, Poul; Jansik, Branislav; Reine, Simen; Jakowski, Jacek.

    I: Molecular Physics, Bind 111, Nr. 9-11, 2013, s. 1196-1210.

    Publikation: Forskning - peer reviewTidsskriftartikel

  30. 2012
  31. Udgivet

    Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. / Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav; Kjærgaard, Thomas; Reine, Simen.

    I: Journal of Chemical Physics, Bind 137, Nr. 114102, 2012.

    Publikation: Forskning - peer reviewTidsskriftartikel

  32. Udgivet

    MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. / Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul; Kjærgaard, Thomas; Reine, Simen; Jakowski, Jacek.

    I: Physical Chemistry Chemical Physics, Bind 14, Nr. 45, 2012, s. 15706-15714.

    Publikation: Forskning - peer reviewTidsskriftartikel

  33. Udgivet

    Orbital localization using fourth central moment minimization. / Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 137, Nr. 22, 2012.

    Publikation: Forskning - peer reviewTidsskriftartikel

  34. Udgivet

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

    I: Chemical Reviews, Bind 112, Nr. 543, 2012.

    Publikation: Forskning - peer reviewTidsskriftartikel

  35. Udgivet

    The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Mo̸ller-Plesset perturbation theory. / Høyvik, Ida-Marie; Kristensen, Kasper; Jørgensen, Poul; Jansik, Branislav.

    I: Journal of Chemical Physics, Bind 136, Nr. 014105, 2012.

    Publikation: Forskning - peer reviewTidsskriftartikel

  36. Udgivet

    Trust region minimization of orbital localization functions. / Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul.

    I: Journal of Chemical Theory and Computation, Bind 8, Nr. 9, 2012, s. 3137-3146.

    Publikation: Forskning - peer reviewTidsskriftartikel

  37. 2011
  38. Udgivet

    Comparison of standard and damped response formulations of magnetic circular dichroism. / Kjærgaard, Thomas; Kristensen, Kasper; Kauczor, Joanna; Jørgensen, Poul; Coriani, Sonia; Thorvaldsen, Andreas.

    I: Journal of Chemical Physics, Bind 135, 14.07.2011, s. 024112.

    Publikation: Forskning - peer reviewTidsskriftartikel

  39. Udgivet

    Damped response theory description of two-photon absorption. / Kristensen, Kasper; Kauczor, Joanna; Thorvaldsen, Andreas; Jørgensen, Poul; Kjærgaard, Thomas; Rizzo, Antonio.

    I: Journal of Chemical Physics, Bind 134, 01.06.2011, s. 214104.

    Publikation: Forskning - peer reviewTidsskriftartikel

  40. Udgivet

    Local orbitals by minimizing powers of the orbital variance. / Jansik, Branislav; Høst, Stinne; Kristensen, Kasper; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 134, Nr. 19, 16.05.2011, s. 194104.

    Publikation: Forskning - peer reviewTidsskriftartikel

  41. Udgivet

    On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations. / Kauczor, Joanna; Jørgensen, Poul; Norman, Patrick.

    I: Journal of Chemical Theory and Computation, Bind 7, Nr. 6, 29.04.2011, s. 1610-1630.

    Publikation: Forskning - peer reviewTidsskriftartikel

  42. Udgivet

    A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations. / Kristensen, Kasper; Ziolkowski, Marcin; Jansik, Branislav; Kjærgaard, Thomas; Jørgensen, Poul.

    I: Journal of Chemical Theory and Computation, Bind 7, Nr. 6, 18.04.2011, s. 1677-1694.

    Publikation: Forskning - peer reviewTidsskriftartikel

  43. Udgivet

    Variational Response-function Formulation of Vibrational Circular Dichroism. / Coriani, Sonia; Thorvaldsen, Andreas J; Kristensen, Kasper; Jørgensen, Poul.

    I: Physical Chemistry Chemical Physics, Bind 13, 2011, s. 4224-4229.

    Publikation: Forskning - peer reviewTidsskriftartikel

  44. 2010
  45. Udgivet

    Linear scaling coupled cluster method with correlation energy based error control. / Ziolkowski, Marcin; Jansik, Branislav; Kjærgaard, Thomas; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 133, 07.07.2010, s. 014107-1 - 014107-5.

    Publikation: Forskning - peer reviewTidsskriftartikel

  46. Udgivet

    An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties. / Coriani, Sonia; Kjærgaard, Thomas; Jørgensen, Poul; Ruud, Kenneth; Huh, Joonsuk; Berger, Robert.

    I: Journal of Chemical Theory and Computation, Bind 6, 03.02.2010, s. 1028-1047.

    Publikation: Forskning - peer reviewTidsskriftartikel

  47. 2009
  48. Udgivet

    Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories. / Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas; Salek, Pawel; Coriani, Sonia.

    I: Journal of Chemical Theory and Computation, Bind 5, 07.06.2009, s. 1997–2020.

    Publikation: Forskning - peer reviewTidsskriftartikel

  49. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 11, Nr. 27, 2009, s. 5805-5813.

    Publikation: Forskning - peer reviewTidsskriftartikel

  50. Udgivet

    Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). / Thorvaldsen, A J; Ferrighi, L; Ruud, Kenneth; Ågren, Hans; Coriani, Sonia; Jørgensen, Poul.

    I: Physical Chemistry Chemical Physics, Bind 11, 2009, s. 2293-2304.

    Publikation: Forskning - peer reviewTidsskriftartikel

  51. Udgivet

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

    I: Journal of Chemical Physics, Bind 131, 2009, s. 124112.

    Publikation: Forskning - peer reviewTidsskriftartikel

  52. Udgivet

    Quasienergy formulation of damped response theory. / Kristensen, Kasper; Kauczor, Joanna; Kjærgaard, Thomas; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 131, Nr. 4, 2009, s. 044112.

    Publikation: Forskning - peer reviewTidsskriftartikel

  53. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 5, 2009, s. 1027–1032.

    Publikation: Forskning - peer reviewTidsskriftartikel

  54. 2008
  55. Udgivet

    A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. / J. Thorvaldsen, Andreas; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia.

    I: Journal of Chemical Physics, Bind 129, 2008, s. 214108.

    Publikation: Forskning - peer reviewTidsskriftartikel

  56. Udgivet

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

    I: Physical Chemistry Chemical Physics, Bind 10, 2008, s. 5344.

    Publikation: Forskning - peer reviewTidsskriftartikel

  57. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 128, 2008, s. 204105.

    Publikation: Forskning - peer reviewTidsskriftartikel

  58. Udgivet

    Efficient elimination of response parametes in molecular property calculations for variational and non-variational energies. / Kristensen, Kasper; Jørgensen, Poul; J. Thorvaldsen, Andreas; Helgaker, Trygve.

    I: Journal of Chemical Physics, Bind 129, 2008, s. 214103.

    Publikation: Forskning - peer reviewTidsskriftartikel

  59. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 129, Nr. 5, 2008, s. 054106.

    Publikation: Forskning - peer reviewTidsskriftartikel

  60. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 129, 2008, s. 124106.

    Publikation: Forskning - peer reviewTidsskriftartikel

  61. 2007
  62. Udgivet

    Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals. / Kjærgaard, Thomas; Jansik, Branislav; Jørgensen, Poul; Coriani, Sonia; Michl, Josef.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 111, 2007, s. 11278-11286.

    Publikation: Forskning - peer reviewTidsskriftartikel

  63. Udgivet

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

    I: Journal of Chemical Physics, Bind 127, 2007, s. 074106.

    Publikation: Forskning - peer reviewTidsskriftartikel

  64. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 126, 2007, s. 114110-1 - 114110-16.

    Publikation: Forskning - peer reviewTidsskriftartikel

  65. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 126, Nr. 15, 2007, s. 154108-1 - 154108-11.

    Publikation: Forskning - peer reviewTidsskriftartikel

  66. Udgivet

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

    I: Journal of Chemical Physics, Bind 126, 2007, s. 124104-9.

    Publikation: Forskning - peer reviewTidsskriftartikel

  67. Udgivet

    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.

    I: Lecture Series on Computer and Computational Sciences, Bind 6, 2007, s. 177-189.

    Publikation: ForskningTidsskriftartikel

  68. 2006
  69. Udgivet

    Accurate NLO properties for small molecules. Methods and results. / Christiansen, Ove; Coriani, Sonia; Gauss, Jürgen; Hättig, Christof; Jørgensen, Poul; Pawlowski, Filip; Rizzo, Antonio.

    Nonlinear optical properties of matter:From molecules to condensed phases. Kluwer Academic Publishers, 2006.

    Publikation: ForskningBidrag til bog/antologi

  70. Udgivet

    Benchmarking two-photon absorption with CC3 quadratic response theory,and comparison with density-functional response theory. / Paterson, Martin James; Christiansen, Ove; Pawlowski, Filip; Jørgensen, Poul; Hättig, Christof; Helgaker, Trygve; Salek, Pawel.

    I: Journal of Chemical Physics, Bind 124, 2006, s. 054322-1- 054322-10.

    Publikation: Forskning - peer reviewTidsskriftartikel

  71. Udgivet

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

    I: Journal of Chemical Physics, Bind 124, 2006, s. 084103-1- 084103-9.

    Publikation: Forskning - peer reviewTidsskriftartikel

  72. Udgivet

    High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results. / Pecul, Magdalena; Pawlowski, Filip; Jørgensen, Poul; Köhn, Andreas; Hättig, Christof.

    I: Journal of Chemical Physics, Bind 124, Nr. 11, 2006.

    Publikation: Forskning - peer reviewTidsskriftartikel

  73. Udgivet

    The Equilibrium Structure of Ferrocene. / Coriani, Sonia; Haaland, Arne; Helgaker, Trygve; Jørgensen, Poul.

    I: ChemPhysChem, Bind 7, 2006, s. 245-249.

    Publikation: Forskning - peer reviewTidsskriftartikel

  74. 2005
  75. Udgivet

    Cauchy Moments of Ne, Ar, and Kr Atoms Calculated Using the Approximate Coupled Cluster Triples Model CC3. / Pawlowski, F.; Jørgensen, Poul; Hättig, C.

    I: Advances in Quantum Chemistry, Bind 48, 2005, s. 9-21.

    Publikation: Forskning - peer reviewTidsskriftartikel

  76. Udgivet

    Coupled Cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution. / Kongsted, Jacob; Pedersen, T.B.; Strange, M.; Osted, A.; Hansen, Aa.E.; Mikkelsen, K.V.; Pawlowski, F.; Jørgensen, Poul; Hättig, C.

    I: Chemical Physics Letters, Bind 401, 2005, s. 385-392.

    Publikation: Forskning - peer reviewTidsskriftartikel

  77. Udgivet

    Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. / Høst, Stinne; Jørgensen, Poul; Köhn, A.; Pawlowski, F.; Klopper, W.; Hättig, C.

    I: Journal of Chemical Physics, Bind 123, 2005, s. 094303-1-10.

    Publikation: Forskning - peer reviewTidsskriftartikel

  78. Udgivet

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

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 109, 2005, s. 11618-11628.

    Publikation: Forskning - peer reviewTidsskriftartikel

  79. Udgivet

    The accuracy of ab initio molecular geometries for systems containing second-row atoms. / Coriani, S.; Marchesan, D.; Gauss, J.; Hättig, C.; Helgaker, T.; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 123, 2005, s. 184107-1-12.

    Publikation: Forskning - peer reviewTidsskriftartikel

  80. Udgivet

    The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3. / Pawlowski, F.; Jørgensen, Poul; Hättig, C.

    I: Chemical Physics Letters, Bind 413, 2005, s. 272-279.

    Publikation: Forskning - peer reviewTidsskriftartikel

  81. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 123, 2005, s. 074103-1-17.

    Publikation: Forskning - peer reviewTidsskriftartikel

  82. Udgivet

    Weak Intramolecular Interactions in Ethylene Glycol Identified by Vapor Phase OH-Stretching Overtone Spectroscopy. / Howard, D.L.; Jørgensen, Poul; Kjaergaard, H.G.

    I: American Chemical Society. Journal, Bind 127, 2005, s. 17096-17103.

    Publikation: Forskning - peer reviewTidsskriftartikel

  83. 2004
  84. Udgivet

    A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. / Coriani, C.; Helgaker, T.; Jørgensen, P.; Klopper, W.

    I: Journal of Chemical Physics, Bind 121, Nr. 14, 2004, s. 6591-6598.

    Publikation: Forskning - peer reviewTidsskriftartikel

  85. Udgivet

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

    I: J. Phys. Org. Chem., Bind 17, 2004, s. 913-933.

    Publikation: Forskning - peer reviewTidsskriftartikel

  86. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 121, Nr. 12, 2004, s. 5874-5884.

    Publikation: Forskning - peer reviewTidsskriftartikel

  87. Udgivet

    First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom. / Klopper, W.; Coriani, S.; Helgaker, T.; Jørgensen, P.

    I: Journal of Physics B: Atomic, Molecular and Optical Physics, Bind 37, 2004, s. 3753-3763.

    Publikation: Forskning - peer reviewTidsskriftartikel

  88. Udgivet

    Gauge invariance of oscillator strenghts in the approximate coupled cluster triples model CC3. / Pawlowski, F.; Jørgensen, P.; Hättig, C.

    I: Chemical Physics Letters, Bind 389, 2004, s. 413-420.

    Publikation: Forskning - peer reviewTidsskriftartikel

  89. Udgivet

    The Cotton-Mouton effect on neon and argon: A benchmark study using highly correlated coupled cluster wave functions. / Rizzo, Antionio; Kallay, M; Gauss, Jürgen; Pawlowski, Filip; Jørgensen, Poul; Hättig, Christof.

    I: Journal of Chemical Physics, Bind 121, Nr. 19, 2004, s. 9461-9473.

    Publikation: Forskning - peer reviewTidsskriftartikel

  90. Udgivet

    The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3. / Pawlowski, F.; Jørgensen, P.; Hättig, C.

    I: Chemical Physics Letters, Bind 391, 2004, s. 27-32.

    Publikation: Forskning - peer reviewTidsskriftartikel

  91. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 121, 2004, s. 16-27.

    Publikation: Forskning - peer reviewTidsskriftartikel

  92. Udgivet

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

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

    Publikation: Undervisning - peer reviewBidrag til bog/antologi

  93. 2003
  94. Udgivet

    Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations. / Pawlowski, F; Halkier, A.; Jorgensen, P; Bak, Keld L.; Helgaker, T.; Klopper, W.

    I: Journal of Chemical Physics, Bind 118, Nr. 6, 08.02.2003, s. 2539-2549.

    Publikation: Forskning - peer reviewTidsskriftartikel

  95. Udgivet

    A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T)gradients. / Hald, K.; Halkier, A.; Jørgensen, P.; Coriani, S.; Hättig, C.; Helgaker, T.

    I: Journal of Chemical Physics, Bind 118, 2003, s. 2985-2998.

    Publikation: Forskning - peer reviewTidsskriftartikel

  96. Udgivet

    Benzene-argon triplet intermolecular potential energy surface. / Cacheiro, J.L.; Fernández, B.; Koch, H.; Makarewicz, J.; Hald, K.; Jørgensen, P.

    I: Journal of Chemical Physics, Bind 119, 2003, s. 4762-4767.

    Publikation: Forskning - peer reviewTidsskriftartikel

  97. Udgivet

    Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3. / Hald, K.; Pawlowski, F.; Jørgensen, P.; Hättig, C.

    I: Journal of Chemical Physics, Bind 118, 2003, s. 1292-1300.

    Publikation: Forskning - peer reviewTidsskriftartikel

  98. Udgivet

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

    I: Chemical Physics Letters, Bind 371, 2003, s. 62-67.

    Publikation: Forskning - peer reviewTidsskriftartikel

  99. Udgivet

    The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants. / Larsen, R.W.; Pawlowski, F.; Hegelund, Flemming; Jørgensen, P.; Gauss, J.; Nelander, B.

    I: Physical Chemistry Chemical Physics, Bind 5, 2003, s. 5031-5037.

    Publikation: Forskning - peer reviewTidsskriftartikel

  100. 2002
  101. Udgivet

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

    I: Journal of Chemical Physics, Bind 116, Nr. 15, 15.04.2002, s. 6482-6496.

    Publikation: Forskning - peer reviewTidsskriftartikel

  102. Udgivet

    Ab initio study of magnetochiral birefringence. / Coriani, S.; Pecul, M.; Rizzo, A.; Jørgensen, P.; Jaszunski, M.

    I: Journal of Chemical Physics, Bind 117, 2002, s. 6417-6428.

    Publikation: Forskning - peer reviewTidsskriftartikel

  103. Udgivet

    Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3. / Hald, K.; Jørgensen, P.

    I: Physical Chemistry Chemical Physics, Bind 4, 2002, s. 5221-5226.

    Publikation: Forskning - peer reviewTidsskriftartikel

  104. Udgivet

    Calculation of ground and excited state potential energy curves of the MgAr complex using the coupled cluster approximate triples model CC3. / Hald, K.; Jørgensen, P.; Breckenridge, W.H.; Jaszunski, M.

    I: Chemical Physics Letters, Bind 364, 2002, s. 402-408.

    Publikation: Forskning - peer reviewTidsskriftartikel

  105. Udgivet

    Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections. / Hald, K.; Jørgensen, P.; Christiansen, O.; Koch, H.

    I: Journal of Chemical Physics, Bind 116, 2002, s. 5963-5970.

    Publikation: Forskning - peer reviewTidsskriftartikel

  106. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 116, 2002, s. 6482-6496.

    Publikation: ForskningTidsskriftartikel

  107. Udgivet

    Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties. / Hald, K.; Halkier, A.; Jørgensen, P.; Coriani, S.

    I: Journal of Chemical Physics, Bind 117, 2002, s. 9983-9990.

    Publikation: Forskning - peer reviewTidsskriftartikel

  108. 2001
  109. Udgivet

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

    I: Journal of Molecular Structure, Bind 567, 13.06.2001, s. 375-384.

    Publikation: Forskning - peer reviewTidsskriftartikel

  110. Udgivet

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

    I: Journal of Chemical Physics, Bind 114, Nr. 15, 15.04.2001, s. 6548-6556.

    Publikation: Forskning - peer reviewTidsskriftartikel

  111. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 115, 2001, s. 671-679.

    Publikation: Forskning - peer reviewTidsskriftartikel

  112. Udgivet

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

    I: Journal of Chemical Physics, Bind 115, 2001, s. 3545-3552.

    Publikation: Forskning - peer reviewTidsskriftartikel

  113. Udgivet

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

    I: Journal of Molecular Structure, Bind 567, 2001, s. 375-384.

    Publikation: Forskning - peer reviewTidsskriftartikel

  114. Udgivet

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

    I: Chem. Phys. Letters, Bind 342, 2001, s. 200-206.

    Publikation: Forskning - peer reviewTidsskriftartikel

  115. Udgivet

    Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities. / Jaszunski, M.; Rizzo, A.; Jørgensen, P.

    I: Theor. Chem. Acc., Bind 106, 2001, s. 251-258.

    Publikation: Forskning - peer reviewTidsskriftartikel

  116. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 115, 2001, s. 9685-9697.

    Publikation: Forskning - peer reviewTidsskriftartikel

  117. Udgivet

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

    I: Journal of Chemical Physics, Bind 115, 2001, s. 10344-10352.

    Publikation: Forskning - peer reviewTidsskriftartikel

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