Stephan P. A. Sauer

Overview

Best Publications

• The Dalton quantum chemistry program system

  Kestutis Aidas;Celestino Angeli;Keld L. Bak;Vebjørn Bakken

  1502
  Citations

• Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

  Marko Schreiber;Mario R. Silva-Junior;Stephan P. A. Sauer;Walter Thiel

  1097
  Citations

• Dalton, a molecular electronic structure program

  H. Agren;David John. Wilson;O. Vahtras;P. R. Taylor

  647
  Citations

• Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

  Mario R. Silva-Junior;Marko Schreiber;Stephan P. A. Sauer;Walter Thiel

  618
  Citations

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

  Thomas Enevoldsen;Jens Oddershede;Stephan P. A. Sauer

  352
  Citations

• Benchmarks of electronically excited states: basis set effects on CASPT2 results.

  Mario R. Silva-Junior;Marko Schreiber;Stephan P. A. Sauer;Walter Thiel

  267
  Citations

• The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets

  Patricio Federico Provasi;Gustavo Adolfo Aucar;Stephan P. A. Sauer

  254
  Citations

• Dalton, a molecular electronic structure program, Release Dalton2011

  C Angeli;K. L. Bak;V. Bakken;O. Christiansen

  249
  Citations

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

  Stephan P A Sauer

  183
  Citations

• Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

  Mario R. Silva-Junior;Stephan P.A. Sauer;Marko Schreiber;Walter Thiel

  181
  Citations

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

  Keld L. Bak;Henrik Koch;Jens Oddershede;Ove Christiansen

  160
  Citations

• Molecular Electromagnetism: A Computational Chemistry Approach

  Stephan P. A. Sauer

  152
  Citations

• Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.

  Stephan P. A. Sauer;Marko Schreiber;Mario R. Silva-Junior;Walter Thiel

  151
  Citations

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

  Per-Olof Åstrand;P. S. Ramanujam;Søren Hvilsted;and Keld L. Bak

  141
  Citations

• 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)

  Richard D. Wigglesworth;William T. Raynes;Sheela Kirpekar;J. Oddershede

  138
  Citations

• Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods

  Veronica Barone;Patricio F. Provasi;Juan E. Peralta;James P. Snyder

  123
  Citations

• 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

  R. D. Wigglesworth;W. T. Raynes;S. P. A. Sauer;J. Oddershede

  114
  Citations

• Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD.

  Hanna Kjær;Stephan P. A. Sauer;Jacob Kongsted

  114
  Citations

• Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes.

  Yury Yu. Rusakov;Leonid B. Krivdin;Stephan P. A. Sauer;Ekaterina P. Levanova

  110
  Citations

• Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn.

  Erik Donovan Hedegård;Jacob Kongsted;Stephan P. A. Sauer

  107
  Citations

• Unexpected differential sensitivity of nuclear spin–spin-coupling constants to bond stretching in BH4−, NH4+, and SiH4

  Stephan P. A. Sauer;William T. Raynes

  102
  Citations