Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

  1. 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

  2. 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

  3. Published

    A second-order doubles correction to excitation energies in the random-phase approximation. / Christiansen, O; Bak, KL; Koch, Henrik; Sauer, SPA.

    In: Chemical Physics Letters, Vol. 284, No. 1-2, 20.02.1998, p. 47-55.

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

  4. 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

  5. Published

    AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING GAUGE-INVARIANT ATOMIC ORBITALS. / Bak, Keld L.; Devlin, FJ; Ashvar, CS; Taylor, P.R.; FRISCH, MJ; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 99, No. 41, 12.10.1995, p. 14918-14922.

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

  6. Published

    AB-INITIO CALCULATIONS OF ANHARMONIC VIBRATIONAL TRANSITION INTENSITIES OF TRANS-2,3-DIDEUTERIOOXIRANE. / Bludsky, O.; Bak, Keld L.; JORGENSEN, P; Spirko, V.

    In: Journal of Chemical Physics, Vol. 103, No. 23, 15.12.1995, p. 10110-10115.

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

  7. Published

    AB-INITIO CALCULATIONS OF ATOMIC POLAR AND AXIAL TENSORS USING THE LOCALIZED ORBITAL LOCAL ORIGIN (LORG) APPROACH. / Bak, Keld L.; Hansen, Aage E.; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 99, No. 48, 30.11.1995, p. 17359-17363.

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

  8. 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

  9. Published

    Ab initio calculation of electronic circular dichroism for trans-cyclooctene using London atomic orbitals. / Bak, Keld L.; Hansen, A.E.; Ruud, K.; Helgaker, T.; Olsen, J; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 1995, p. 441-458.

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

  10. Published

    Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials. / Astrand, P.O.; Ramanujam, P.S.; Hvilsted, Søren; Bak, KL; Sauer, Stephan P. A.

    In: Journal of the American Chemical Society, Vol. 122, No. 14, 12.04.2000, p. 3482-3487.

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

  11. Published

    Ab initio calculation of vibrational absorption and circular dichroism spectra : 6,8-Dioxabicyclo[3.2.1]octane. / Ashvar, CS; Devlin, FJ; Bak, KL; Taylor, PR; Stephens, PJ.

    In: Journal of Physical Chemistry, Vol. 100, No. 22, 30.05.1996, p. 9262-9270.

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

  12. Published

    Ab initio calculations and display of enantiomeric and nonenantiomeric anisotropic circular dichroism : The lowest pi ->pi* excitation in butadiene, cyclohexadiene, and methyl-substituted cyclohexadienes. / Hansen, AE; Bak, KL.

    In: The Journal of Physical Chemistry Letters, Vol. 104, No. 48, 07.12.2000, p. 11362-11370.

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

  13. Published

    Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane. / Bak, KL; Bludsky, O.; Jorgensen, P.

    In: Journal of Chemical Physics, Vol. 103, No. 24, 22.12.1995, p. 10548-10555.

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

  14. Published

    Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane. / Bak, Keld L.; Bludský, O.; Jørgensen, Poul.

    In: The Journal of Chemical Physics, Vol. 103, No. 24, 10548, 1995.

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

  15. Published

    Ab initio calculations of anharmonic vibrational transition intensities of trans-2,3-dideuteriooxirane. / Bludský, O.; Bak, Keld L.; Jørgensen, Poul; Špirko, V.

    In: The Journal of Chemical Physics, Vol. 103, No. 23, 10110, 1995.

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

  16. Published

    Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures. / Astrand, P.O.; Bak, KL; Sauer, SPA.

    In: Chemical Physics Letters, Vol. 343, No. 1-2, 27.07.2001, p. 171-177.

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

  17. Published

    Ab initio studies of ground and excited electronic states of MgAr, CdAr, and BeAr. / Boatz, Jerry A.; Bak, Keld Lars; Simons, Jack.

    In: Theoretica chimica acta, Vol. 83, No. 3-4, 05.1992, p. 209-225.

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

  18. Published

    Ab-initio calculations of electronic circular dichroism. / Hansen, AE; Bak, KL.

    In: Enantiomer, Vol. 4, No. 5, 1999, p. 455-+.

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

  19. Published

    Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations. / Bak, K.L.; Jørgensen, Poul; Olsen, Jeppe; Helgaker, T.; Klopper, W.

    In: Journal of Chemical Physics, Vol. 112, No. 21, 9229, 2000.

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

  20. Published

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

    In: Journal of Chemical Physics, Vol. 118, No. 6, 08.02.2003, p. 2539-2549.

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

  21. 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, J.

    In: Chemical Physics, Vol. 195, No. 1-3, 1995, p. 157-169.

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

  22. Published

    An ab initio nuclear magnetic resonance spectrum of vinyllithium. / Ruud, K.; Helgaker, T.; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 226, No. 1-2, 1994, p. 1-10.

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

  23. Published

    Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene. / Bak, KL; Koch, H.; Oddershede, Jens; Christiansen, Ove; Sauer, Stephan P. A.

    In: Journal of Chemical Physics, Vol. 112, No. 9, 01.03.2000, p. 4173-4185.

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

  24. Published

    Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals. / Bak, K.L.; Jørgensen, Poul; Helgaker, T.; Ruud, K.

    In: Faraday Discussions, Vol. 99, 1994, p. 121-129.

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

  25. Published

    Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals. / Bak, Keld L.; Jørgensen, Poul; Helgaker, Trygve; Ruud, Kenneth; Hans, Hans Jörgen.

    In: The Journal of Chemical Physics, Vol. 100, No. 9, 1994, p. 6620-6627.

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

  26. Published

    Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies : Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons. / Falden, Heidi H.; Falster-Hansen, Kasper R.; Bak, Keld L.; Rettrup, Sten; Sauer, Stephan P. A.

    In: The Journal of Physical Chemistry Letters, Vol. 113, No. 43, 29.10.2009, p. 11995-12012.

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

  27. Published

    Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra. / Sauer, S. P. A.; Paidarová, I.; Oddershede, J.; Bak, Keld L.; Ogilvie, J. F.

    In: International Journal of Quantum Chemistry, Vol. 111, No. 4, 15.03.2011, p. 736-752.

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

  28. 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

  29. Published

    Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy. / Stephens, PJ; Devlin, FJ; Ashvar, CS; Bak, KL; Taylor, PR; FRISCH, MJ.

    CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY. ed. / BB Laird; RB Ross; T Ziegler. AMER CHEMICAL SOC, 1996. p. 105-113 (A C S Symposium Series, Vol. 629).

    Research output: Contribution to book/anthology/report/proceedingArticle in proceedingsResearchpeer-review

  30. 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

  31. 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

  32. Published

    First‐Order geometrical response equations for state‐averaged multiconfigurational self‐consistent field (SA‐MCSCF) wave functions. / Bak, Keld Lars; Boatz, Jerry A.; Simons, Jack.

    In: International Journal of Quantum Chemistry, Vol. 40, No. 3, 1991, p. 361-378.

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

  33. Published

    Five-membered rings as diazo components in optical data storage devices : an ab initio investigation of the lowest singlet excitation energies. / Astrand, P.O.; Sommer-Larsen, P.; Hvilsted, S; Ramanujam, P.S.; Bak, Keld L.; Sauer, Stephan P. A.

    In: Chemical Physics Letters, Vol. 325, No. 1-3, 21.07.2000, p. 115-119.

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

  34. Published

    GEOMETRICAL LINEAR RESPONSES AND DIRECTIONAL ENERGY DERIVATIVES FOR ENERGETICALLY DEGENERATE MCSCF ELECTRONIC FUNCTIONS. / Bak, Keld L.; Simons, J.

    In: Theoretica chimica acta, Vol. 82, No. 1-2, 03.1992, p. 7-27.

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

  35. Published

    Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism. / Bak, Keld L.; Jørgensen, Poul; Helgaker, T.; Ruud, K.; Jensen, H.J.Aa.

    In: The Journal of Chemical Physics, Vol. 98, No. 11, 1993, p. 8873-8887.

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

  36. Published

    Hartree-Fock limit magnetizabilities from London orbitals. / Ruud, K.; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.Aa.

    In: The Journal of Chemical Physics, Vol. 99, No. 5, 1993, p. 3847-3859.

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

  37. Published

    Highly accurate calculations of molecular electronic structure. / Klopper, W.; Bak, K.L.; Jørgensen, Poul; Olsen, Jeppe; Helgaker, T.

    In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 32, No. 13, R103, 1999.

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

  38. Published

    MAGNETIZABILITY OF HYDROCARBONS. / Ruud, K.; SKAANE, H; Helgaker, T.; Bak, Keld L.; Jørgensen, Poul.

    In: Journal of the American Chemical Society, Vol. 116, No. 22, 02.11.1994, p. 10135-10140.

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

  39. Published

    MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals. / Jaszunski, M.; Helgaker, T.; Ruud, K.; Bak, Keld L.; Jørgensen, P.

    In: Chemical Physics Letters, Vol. 220, No. 3-5, 1994, p. 154-160.

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

  40. Published

    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.

    In: Journal of Chemical Physics, Vol. 116, No. 15, 15.04.2002, p. 6482-6496.

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

  41. Published

    Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals. / Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika; Jørgensen, Poul; Bak, Keld L.; Jensen, Hans Jørgen Aa.

    In: The Journal of Chemical Physics, Vol. 100, No. 11, 1994, p. 8178-8185.

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

  42. Published

    NONADIABATIC ABINITIO CALCULATIONS OF EIGENFUNCTIONS AND ENERGIES FOR THE 3S,3D-TRIPLET COMPLEX OF MOLECULAR-HYDROGEN. / Bak, Keld L.; Linderberg, Jan.

    In: Journal of Chemical Physics, Vol. 92, No. 6, 15.03.1990, p. 3668-3679.

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

  43. Published

    Nonadiabatic ab initio calculations of eigenfunctions and energies for the 3s,3d-triplet complex of molecular hydrogen. / Bak, Keld Lars; Linderberg, Jan.

    In: The Journal of Chemical Physics, Vol. 92, No. 6, 01.01.1990, p. 3668-3679.

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

  44. Published

    Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene. / Jaszunski, M.; Bak, Keld L.; Jørgensen, Poul; Helgaker, T.; Ruud, K.; Jensen, H. J. Aa.

    In: Chemical Physics Letters, Vol. 204, No. 5-6, 1993, p. 608-610.

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

  45. 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

  46. Published

    Orbital connections for perturbation-dependent basis sets. / Olsen, J.; Bak, K.L.; Ruud, K.; Helgaker, T.; Jørgensen, Poul.

    In: Theoretica chimica acta, Vol. 90, No. 5-6, 1995, p. 421-439.

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

  47. Published

    Pictorial representations of molecular response tensors : Nuclear shielding, magnetizability, and polarizability. / Hansen, Aage E.; Mikkelsen, Kurt V.; Bak, Keld L.

    In: Magnetic Resonance Review, Vol. 17, No. 2, 1997, p. 133-162.

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

  48. Published

    SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4. / Jaszunski, M.; Helgaker, T.; Ruud, K.; JORGENSEN, P; Bak, Keld L.; Koch, H.

    In: Molecular Physics, Vol. 85, No. 3, 20.06.1995, p. 671-673.

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

  49. Published

    SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4. / Jaszuński, M.; Helgaker, T.; Ruud, K.; Jørgensen, Poul; Bak, K.L.; Koch, H.

    In: Molecular Physics, Vol. 85, No. 3, 1995, p. 671-673.

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

  50. Published

    THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS. / Ruud, K.; Helgaker, T.; Jørgensen, Poul; Bak, Keld L.

    In: Chemical Physics Letters, Vol. 223, No. 1-2, 10.06.1994, p. 12-18.

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

  51. 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

  52. Published

    The accuracy of molecular dipole moments in standard electronic structure calculations. / Bak, K.L.; Gauss, J.; Helgaker, T.; Jørgensen, Poul; Olsen, Jeppe.

    In: Chemical Physics Letters, Vol. 319, No. 5-6, 2000, p. 563-568.

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

  53. 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

  54. Published

    The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra. / Bak, KL; Sauer, Stephan P. A.; Oddershede, Jens; Ogilvie, J. F.

    In: Physical Chemistry Chemical Physics, Vol. 7, No. 8, 2005, p. 1747-1758.

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

  55. 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

  56. Published

    Vibrational absorption and circular dichroism of mono- and dimethyl derivatives of 6,8-dioxabicyclo[3.2.1]octane. / Ashvar, CS; Devlin, FJ; Stephens, PJ; Bak, KL; Eggimann, T; Wieser, H.

    In: The Journal of Physical Chemistry Letters, Vol. 102, No. 34, 20.08.1998, p. 6842-6857.

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