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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

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