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Showing 1 to 2 of 2 for “"basis set convergence"”.
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Accurate Computation Of Molecular Properties From Novel Applications Of Quantum Mechanical Wavefunction Methods
… careful calibration studies to examine the basis set convergence of harmonic frequencies to determine which basis sets can be employed to obtain ab initio frequencies lying near the complete basis set (cbs) limit. These benchmark values are used to calibrate more efficient methods including …
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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 …