Abstract
Visual and Computational Comparison of Functionals Used in Density Functional Theory
Highlights
Density Functional Theory (DFT) [1] is a widely used method of electronic structure theory to solve the n -body Schröodinger equation for gas, solid or solvent phase molecular systems
Coupled Cluster with Single and Double excitations (CCSD) method has been shown to be extremely accurate for small molecules but is often prohibitively expensive in its effectiveness
This basis set is a widely used large basis set for accurate results in both CC and DFT methods
Summary
Density Functional Theory (DFT) [1] is a widely used method of electronic structure theory to solve the n -body Schröodinger equation for gas, solid or solvent phase molecular systems. A visual method to display the differences among the numerous (and increasing number of functionals) is discussed which explores the differences in the functionals in computing the charge density and other molecular properties. The Coupled Cluster theory is a very accurate method of computing the electronic structure, based on wave function theory that solves the n-body Schröodinger equation for molecular systems. Coupled Cluster with Single and Double excitations (CCSD) method has been shown to be extremely accurate for small molecules but is often prohibitively expensive (compared with DFT) in its effectiveness
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