E-Dissertationen: Search
Now showing items 1-4 of 4
Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
(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, O(N5) for second-order Møller-Plesset perturbation theory (MP2), and ......
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
(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 ......
Development of New Multistate Multireference Perturbation Theory Methods and Their Application
(2020-07-14)
The present work is concerned with the development and application of two new multistate multireference perturbation theory methods, which can simultaneously provide several states that are allowed to mix under the influence ......
Internally Contracted Multireference Coupled-Cluster Theories With Automated Code Generation
(2023-05-22)
Developing a coupled-cluster theory based on a multiconfigurational reference wave function still is one of the most challenging problems in quantum chemistry, both from a theoretical and implementational perspective. ...