Master thesis (2020)
under supervision of Prof. Dr. J. Gauss and Dr. S. Stopkowicz
Cholesky-Zerlegung der für die quantenchemische Berechnung von NMR-Verschiebungen notwendigen gestörten Zweielektronen-Integrale
PhD thesis (since April 2021)
under supervision of Prof. Dr. J. Gauss and Dr. S. Stopkowicz
Berechnung von spektroskopischen Parametern mit QM/MM und Cholesky-Zerlegung
Publications
-
- NMR Chemical Shift Computations at Second-Order Møller-Plesset
Perturbation Theory Using Gauge-Including Atomic Orbitals and
Cholesky-Decomposed Two-Electron Integrals
S. Burger, F. Lipparini, J. Gauss and S. Stopkowicz
J. Chem. Phys. 155, 074105-1-13 (2021) - Cholesky Decomposition of Two-Electron Integrals in Quantum-Chemical Calculations with Perturbative or Finite Magnetic Fields using Gauge-Including Atomic Orbitals
J. Gauss, S. Blaschke, S. Burger, T. Nottoli, F. Lipparini and S. Stopkowicz
Mol. Phys. 121, e2101562 (2023) - Computation of NMR Shieldings at the CASSCF Level Using Gauge-Including Atomic Orbitals and Cholesky Decomposition
T. Nottoli, S. Burger, S. Stopkowicz, J. Gauss, and F. Lipparini
J. Chem. Phys. 157, 084122-1-10 (2022)
- NMR Chemical Shift Computations at Second-Order Møller-Plesset