Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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51 - 60 out of 260Page size: 10
  1. 2020
  2. Published

    Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

    Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, Coriani, S., Ruud, K., Helgaker, T., Jensen, H. J. A. & Norman, P., 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.

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

  3. Published

    Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods

    Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 17 Apr 2020, In: Journal of Chemical Theory and Computation. 16, 5, p. 3006-3018 13 p.

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

  4. Published

    Noniterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies

    Haase, P. A. B., Faber, R., Provasi, P. F. & Sauer, Stephan P. A., 5 Jan 2020, In: Journal of Computational Chemistry. 41, 1, p. 43-55 13 p.

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

  5. Published

    Bond correction factors and their applications to the calculation of molecular mean excitation energies

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 468, p. 28-36

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

  6. Published

    On the relationship between bond correction factors and elemental mean excitation energies

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 474, p. 6-9

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

  7. Published

    The Second-Order-Polarization-Propagator Approximation SOPPA in a Four Component Spinor Basis

    Schnack-Petersen, A. K., Simmermacher, M., Fasshauer, E., Jensen, H. J. A. & Sauer, Stephan P. A., 2020, In: The Journal of Chemical Physics. 152, 16 p., 134113.

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

  8. 2019
  9. Published

    Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

    Cabrera-Trujillo, R., Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Advances in Quantum Chemistry: Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 127-146 20 p. (Advances in Quantum Chemistry).

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

  10. Published

    Calculation of mean excitation energies

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 225-245 21 p. (Advances in Quantum Chemistry).

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

  11. Published

    Relativistic effects in NMR properties of L[RuCPt] complexes: ZORA versus four-component calculations

    Glent-Madsen, I., Bendix, Jesper & Sauer, Stephan P. A., 19 Aug 2019.

    Research output: Contribution to conference › Poster › Research

  12. Published

    Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2 and SOPPA methods

    Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 2019.

    Research output: Contribution to conference › Poster › Research

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ID: 9770