E-Dissertationen: Browsing E-Dissertationen by Subject "pair natural orbitals"
Now showing items 1-2 of 2
-
Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
Pinski, Peter (2020-08-18)Dynamic electron correlation methods are known to have a computational cost that scales with a high power of the system size: for example, <em>O</em>(<em>N</em><sup>5</sup>) for second-order Møller-Plesset perturbation ... -
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
Stoychev, Georgi Lazarov (2022-02-02)Nuclear magnetic resonance (NMR) spectroscopy is an essential analytic technique in chemical, pharmaceutical, and biomedical research and materials sciences. The information that NMR provides about the molecular structure ...