Global ETD Search
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Showing 1 to 5 of 5 for “"Explicitly Correlated Methods"”.
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Monte Carlo explicitly correlated methods
… For experimental accuracy, wave-function based methods require a large set of basis functions and inclusion of instantaneous correlation through expensive correlated methods. The methods that have been developed to account for the incompleteness of the basis set, the R12/F12 methods, create high …
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Explicitly Correlated Methods for Large Molecular Systems
Wave function based electronic structure methods have became a robust and reliable tool for the prediction and interpretation of the results of chemical experiments. However, they suffer from very steep scaling behavior with respect to an increase in the size of the system as well as very slow …
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. …
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On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions
… crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 …
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Exploration and Optimization of the One- and Many-particle Basis Sets in Modern Explicitly Correlated Electronic Structure
… 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 using Gaussian atomic basis sets is still the most popular method for the simplicity of the underlying technology and …