Spelling suggestions: "subject:"local correlation methods"" "subject:"focal correlation methods""
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Study of peptide interactions in solution through the use of local correlation methodsAgostinho de Oliveira, Joao Carlos 14 August 2014 (has links)
No description available.
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Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular CatalysisAndrejić, Milica 27 March 2015 (has links)
No description available.
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The Incremental Scheme - From Method Development to Applications in ChemistryFiedler, Benjamin 15 October 2020 (has links)
In this thesis, several development steps for the incremental method are presented. At first, the extension of the incremental scheme to other quantities than the energy is advanced in terms of molecular dipole moments. In this context, a revised error correction as well as the template localization for the treatment of aromatic systems are introduced. As a second enhancement, a new implementation of the template localization ensures a higher stability of this algorithm step and, thus, of the incremental scheme. Finally, pair natural orbitals (PNOs) are utilized in the incremental method with the aim of an increased efficiency. The PNO approach is re-assessed in context of the incremental expansion leading to both small incremental and PNO local errors for reaction, intermolecular interaction and cluster binding energies. The higher efficiency due to the twofold reduction of the computational efforts by the PNO and the incremental approaches is demonstrated for molecular clusters. Additionally, the complete basis set (CBS) limit is targetted by using the efficient MP2-based focal-point approach to the incremental scheme (with and without PNOs).
Finally, based on these improvements of the performance, the PNO-based incremental scheme is applied to support a computational study regarding the modelling of the reaction mechanism for the base-catalyzed twin polymerization.
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