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Showing 1 to 4 of 4 for “"Multireference Methods"”.
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Advances in Multiconfiguration Pair Density Functional Theory and Applications to Excited State, Singlet-Triplet Gaps and Magnetism
Computational chemistry methods based on quantum mechanics play a fundamental role in explaining and predicting the properties of atoms and molecules such as excitation energies, electronic spectra, magnetism, characterization of chemical bonds, catalysis etc. It is therefore important to be able …
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Holomorphic Hartree-Fock Theory: Moving Beyond the Coulson-Fischer Point
… provide a similar accuracy to state-of-the-art multireference methods for predicting static electron correlation, while requiring simpler computational optimisation. Finally, a rigorous second-order perturbative correction- NOCI-PT2 - is derived and shown to yield quantitative accuracy alongside …
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Metals in Chemistry and Biology: Computational Chemistry Studies
… have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordinate β-diketiminate nickel(I) complex with a CO …
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Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
… theory (DFT) has been one of the most popular methods to perform calculations on correlated systems, due to the combination of numerical efficiency and precision in many applications. However, traditional DFT methods fail to accurately calculate the important electronic and magnetic properties, …