Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

  1. 1990
  2. 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

  3. 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

  4. 1991
  5. 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

  6. 1992
  7. 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

  8. 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

  9. 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

  10. 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

  11. 1993
  12. 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

  13. 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

  14. 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

  15. 1994
  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 1995
  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

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