Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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  1. 1988

  2. Berechnung frequenzabhängiger Polarisierbarkeiten mittels des Polarization-Propagator-Verfahrens: Diplomarbeit

    Sauer, Stephan P. A., 1988, Ludwig-Maximilians-University, München.

    Research output: Book/Report › Report › Research

  3. 1991

  4. Second-order polarization propagator calculations of dynamic dipole polarizabilities and C6 coefficients

    Sauer, Stephan P. A., Diercksen, G. H. F. & Oddershede, J., 1991, In: International Journal of Quantum Chemistry. 39, 5, p. 667-679

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. The magnetizability and g-factor surfaces of ammonia

    Sauer, Stephan P. A., Spirko, V. & Oddershede, J., 1991, In: Chemical Physics. 153, 1-2, p. 189-200

    Research output: Contribution to journal › Journal article › Research › peer-review

  6. 1992

  7. Correlated Calculations of the Rotational g-tensor and Origin Independent Magnetizability Surface of BH

    Sauer, Stephan P. A., Oddershede, J. & Geertsen, J., 1992, In: Molecular Physics. 76, 2, p. 445-465

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. 1993

  9. A sum-over-states formulation of the diamagnetic contribution to the indirect nuclear spin-spin coupling constant

    Sauer, Stephan P. A., 1993, In: Journal of Chemical Physics. 98, 11, p. 9220-9221

    Research output: Contribution to journal › Journal article › Research › peer-review

  10. Calculation of the Verdet Constants for H2, N2, CO and FH

    Parkinson, W. A., Sauer, Stephan P. A., Oddershede, J. & Bishop, D. M., 1993, In: Journal of Chemical Physics. 98, p. 487-495

    Research output: Contribution to journal › Journal article › Research › peer-review

  11. Correlated Propagator Calculations of Magnetic and Electric Response Properties

    Sauer, Stephan P. A., 1993, Odense.

    Research output: Book/Report › Ph.D. thesis › Research

  12. Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

    Sauer, Stephan P. A. & Oddershede, J., 1993, Nuclear Magnetic Shieldings and Molecular Structure. Tossel, J. A. (ed.). Amsterdam: Kluwer Academic Publishers, p. 351-365

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  13. Directional Characteristics of the Moments of the Dipole Oscillator Strength Distributions of Molecules: H2 and H2O

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1993, In: Physical Review A (Atomic, Molecular and Optical Physics). 47, 2, p. 1123-1129

    Research output: Contribution to journal › Journal article › Research › peer-review

  14. Paramagnetism of closed shell diatomic hydrides with six valence electrons

    Sauer, Stephan P. A., Enevoldsen, T. & Oddershede, J., 1993, In: Journal of Chemical Physics. 98, 12, p. 9748-9757

    Research output: Contribution to journal › Journal article › Research › peer-review

  15. 1994

  16. Correlated Dipole Oscillator Sum Rules

    Packer, M. J., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Journal of Chemical Physics. 100, 12, p. 8969-8975

    Research output: Contribution to journal › Journal article › Research › peer-review

  17. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. I. Triply Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Molecular Physics. 81, 1, p. 87 118 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  18. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. II. Shielding Constants of Simple Singly Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 88, 5, p. 351-361

    Research output: Contribution to journal › Journal article › Research › peer-review

  19. Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F, Cl and Br)

    Packer, M. J., Dalskov, E. K., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 89, 5-6, p. 323-333

    Research output: Contribution to journal › Journal article › Research › peer-review

  20. Correlated polarization propagator calculations of static polarizabilities

    Sauer, Stephan P. A. & Oddershede, J., 1994, In: International Journal of Quantum Chemistry. 50, 5, p. 317-322

    Research output: Contribution to journal › Journal article › Research › peer-review

  21. Evaluation of Adiabatic and Nonadiabatic Effects from the Vibration-rotational Spectra of LiH X 1S+

    Ogilvie, J. F., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Chemical Physics Letters. 228, p. 183-190

    Research output: Contribution to journal › Journal article › Research › peer-review

  22. Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X1S+

    Sauer, Stephan P. A. & Ogilvie, J. F., 1994, In: Journal of Physical Chemistry A. 98, 35, p. 8617-8621

    Research output: Contribution to journal › Journal article › Research › peer-review

  23. The Vibrational and Temperature Dependence of the Magnetic Properties of the Oxonium Ion (H3O+)

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Oddershede, J., 1994, In: Chemical Physics. 184, p. 1-11

    Research output: Contribution to journal › Journal article › Research › peer-review

  24. 1995

  25. Calculated molecular mean excitation energies for some small molecules

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1995, In: Nuclear Instruments and Methods in Physics Reseach B. 100, 4, p. 458-463

    Research output: Contribution to journal › Journal article › Research › peer-review

  26. Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH+, and BH

    Sauer, Stephan P. A. & Paidarová, I., 1995, In: Chemical Physics. 201, 2-3, p. 405-425

    Research output: Contribution to journal › Journal article › Research › peer-review

  27. Magnetic Properties of Molecules

    Oddershede, J. & Sauer, Stephan P. A., 1995, Winter School in Theoretical Chemistry : Calculation of NMR Parameters. Pyykkö, P. & Sundholm, D. (eds.). University of Helsinki

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  28. 1996

  29. Theoretical Estimate of the Rotational g-Factor, Magnetizability and Electric Dipole Moment of GaH

    Sauer, Stephan P. A., 1996, In: Chemical Physics Letters. 260, 1-2, p. 271-279

    Research output: Contribution to journal › Journal article › Research › peer-review

  30. 1997
  31. Published

    Calculation, with the inclusion of vibrational corrections, of the dc-electrifield-induced second-harmonic-generation hyperpolarizability of methane

    Bishop, D. M. & Sauer, Stephan P. A., 1997, In: Journal of Chemical Physics. 107, 20, p. 8503-8509

    Research output: Contribution to journal › Journal article › Research › peer-review

  32. Published

    Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li-

    Sauer, Stephan P. A., 1997, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 30, 17, p. 3773-3780

    Research output: Contribution to journal › Journal article › Research › peer-review

  33. Published

    The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1997, In: Molecular Physics. 92, 1, p. 77-88

    Research output: Contribution to journal › Journal article › Research › peer-review

  34. Published

    The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding constants in OH- and OH- . H2O

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Kraemer, W. P., 1997, In: Chemical Physics. 214, 1, p. 91-102

    Research output: Contribution to journal › Journal article › Research › peer-review

  35. Published

    Theoretical calculations of the hyperfine structure in spectra of H3+ and its deuterated isotopomers

    Jensen, P., Paidarová, I., Spirko, V. & Sauer, Stephan P. A., 1997, In: Molecular Physics. 91, 2, p. 319-332

    Research output: Contribution to journal › Journal article › Research › peer-review

  36. 1998
  37. Published

    A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule

    Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 297, 5-6, p. 475-483

    Research output: Contribution to journal › Journal article › Research › peer-review

  38. Published

    A second-order doubles correction to excitation energies in the random-phase approximation

    Christiansen, O., Bak, K. L., Koch, H. & Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 284, 1-2, p. 47-55 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  39. Published

    Calculated spin-spin coupling surfaces in the water molecule: prediction and analysis of J(O,H), J(O, D) and J(H, D) in water isotopomers

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1998, In: Molecular Physics. 94, 5, p. 851-862

    Research output: Contribution to journal › Journal article › Research › peer-review

  40. Published

    Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

    Enevoldsen, T., Oddershede, J. & Sauer, Stephan P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284

    Research output: Contribution to journal › Journal article › Research › peer-review

  41. Published

    Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    Dalskov, E. K. & Sauer, Stephan P. A., 1998, In: Journal of Physical Chemistry A. 102, 27, p. 5269-5274

    Research output: Contribution to journal › Journal article › Research › peer-review

  42. Published

    The vibrational and temperature dependence of the indirect nuclear spin-spin coupling constants of the oxonium (H3O+) and hydroxyl (OH-) ions

    Sauer, Stephan P. A., Møller, C. K., Koch, H., Paidarová, I. & Spirko, V., 1998, In: Chemical Physics. 238, 3, p. 385-399

    Research output: Contribution to journal › Journal article › Research › peer-review

  43. 1999
  44. Published

    Calculated nuclear shielding surfaces in the water molecule: prediction and analysis of s(O), s(H) and s(D) in water isotopomers

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1999, In: Molecular Physics. 96, 11, p. 1595-1607

    Research output: Contribution to journal › Journal article › Research › peer-review

  45. Published

    Calculations of the indirect nuclear spin-spin coupling constants of PbH4

    Kirpekar, S. & Sauer, Stephan P. A., 1999, In: Theoretical Chemistry Accounts. 103, 2, p. 146-153

    Research output: Contribution to journal › Journal article › Research › peer-review

  46. Published

    The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    Cabrera-Trujillo, R., Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 1999, In: Advances in Quantum Chemistry. 35, p. 175-192

    Research output: Contribution to journal › Journal article › Research › peer-review

  47. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 1. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 11 Feb 1999

    Research output: Book/Report › Compendium/lecture notes › Education

  48. 2000
  49. Published

    Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials

    Åstrand, P., Ramanujam, P. S., Hvilsted, S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Journal of the American Chemical Society. 122, 14, p. 3482-3487

    Research output: Contribution to journal › Journal article › Research › peer-review

  50. Published

    Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

    Bak, K. L., Koch, H., Oddershede, J., Christiansen, O. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 9, p. 4173-4185

    Research output: Contribution to journal › Journal article › Research › peer-review

  51. Published

    Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

    Åstrand, P., Sommer-Larsen, P., Hvilsted, S., Ramanujan, P. S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Chemical Physics Letters. 325, 1-3, p. 115-119

    Research output: Contribution to journal › Journal article › Research › peer-review

  52. Published

    Many-Particle Sturmians Applied to Molecules

    Avery, J. & Sauer, Stephan P. A., 2000, Quantum Systems in Chemistry and Physics, Vol. 1. The Netherlands, p. 19-39

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  53. Published

    Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 2, p. 736-746

    Research output: Contribution to journal › Journal article › Research › peer-review

  54. Published

    Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C,H), 1J(C,C), 2J(C,H), and 3J(H,H)

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 8, p. 3735-3746

    Research output: Contribution to journal › Journal article › Research › peer-review

  55. Published

    The ab initio calculation of molecular properties other than the potential energy surface

    Sauer, Stephan P. A. & Packer, M. J., 2000, Computational Molecular Spectroscopy. Jensen, P. & Bunker, P. R. (eds.). England: IEEE Computer Society Press, p. 222-252

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  56. Published

    The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

    Grayson, M. & Sauer, Stephan P. A., 2000, In: Molecular Physics. 23, 10, p. 1981-1990

    Research output: Contribution to journal › Journal article › Research › peer-review

  57. Published

    The rotational g factor of diatomic molecules in state 1*Σ!+- or 0+

    Ogilvie, J. F., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Advances in Chemical Physics. 111, p. 475-536

    Research output: Contribution to journal › Journal article › Research › peer-review

  58. Published

    The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, Cl, Br, I

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 14, p. 6201-6208

    Research output: Contribution to journal › Journal article › Research › peer-review

  59. Published

    Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH-4, NH+4, and SiH4

    Sauer, Stephan P. A. & Raynes, W. T., 2000, In: Journal of Chemical Physics. 113, 8, p. 3121-3129

    Research output: Contribution to journal › Journal article › Research › peer-review

  60. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 2. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 2 Feb 2000

    Research output: Book/Report › Compendium/lecture notes › Education

  61. 2001
  62. Published

    A multipole second order Møller-Plesset solvent reaction field method

    Nielsen, C. B., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, p. 7753-7760 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

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