WebOct 16, 2024 · In this paper, we leverage machine learning to calculate coupled-cluster energies from DFT densities, reaching quantum chemical accuracy (errors below 1 kcal ⋅ mol⁻¹) on test data. Moreover ... A particularly important objective, called computational thermochemistry, is to calculate thermochemical quantities such as the enthalpy of formation to chemical accuracy. Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 … See more Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the … See more Building on the founding discoveries and theories in the history of quantum mechanics, the first theoretical calculations in chemistry were those of Walter Heitler See more Computational chemistry is not an exact description of real-life chemistry, as our mathematical models of the physical laws of nature can only provide us with an approximation. … See more The atoms in molecules (QTAIM) model of Richard Bader was developed to effectively link the quantum mechanical model of a molecule, as an electronic wavefunction, to chemically useful … See more The term theoretical chemistry may be defined as a mathematical description of chemistry, whereas computational chemistry is usually … See more One molecular formula can represent more than one molecular isomer: a set of isomers. Each isomer is a local minimum on the energy surface (called the potential energy surface) … See more Many self-sufficient computational chemistry software packages exist. Some include many methods covering a wide range, while others … See more
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