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Showing 1 to 4 of 4 for “"basis set extrapolation"”.
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Developing fundamentally based models for autoignition
… We used quantum chemistry, mainly the complete-basis-set extrapolation (CBS-QB3), and calculated the rate constants using the well-known transition state theory (TST). The effects of substituent, nature of radical center, and ring size were also studied. Generalized rate estimation rules for …
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Development and application of the CL&Pol polarisable force field for ionic liquid-based electrolytes
… energies can be accurately obtained with small basis sets, this is due to error cancellation in the components. Consequently, the f2+SAPT0 complete basis set (CBS) methodology was developed using the extended AHB21x5 dataset of anion-neutral dimers. This method uses basis set extrapolation and …
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Exploration and Optimization of the One- and Many-particle Basis Sets in Modern Explicitly Correlated Electronic Structure
Basis set incompleteness error (BSIE) remains one of the largest sources of error in modern electronic structure calculations. Despite the many development producing methods that circumvent the issue by using grids or real-space methods, the linear combination of atomic orbitals (LCAO) approach …
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Advanced electronic structure theory: from molecules to crystals
… abgeleitet und angewandt. Als Ausgangsbasis dient hierzu die Hartree-Fock Approximation in Verbindung mit Wannier-Orbitalen. Darauf aufbauend studiere ich zunächst in Teil I der Abhandlung den Grundzustand der wasserstoffbrückengebundenen Fluorwasserstoff und Chlorwasserstoff zick-zack …