Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
نویسندگان
چکیده
منابع مشابه
Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene.
The recently proposed potential energy surface (PES) extrapolation scheme, which predicts smooth molecular PESs corresponding to larger basis sets from the relatively inexpensive calculations using smaller basis sets by scaling electron correlation energies [A. J. C. Varandas and P. Piecuch, Chem. Phys. Lett. 430, 448 (2006)], is applied to the PESs associated with the conrotatory and disrotato...
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Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...
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We give a detailed description of recent developments in reduced scaling ab initio methods for treating electron correlation in atoms and molecules. Since configuration interaction (CI) is the simplest electron correlation method, it is introduced first and used as a context to describe the familiar local correlation and pseudospectral approximations. The article then goes on to discuss the app...
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We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireferen...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2020
ISSN: 0009-2665,1520-6890
DOI: 10.1021/acs.chemrev.9b00496