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

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