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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

  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

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