Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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