WebMar 14, 2013 · Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly … WebJul 5, 2013 · An ab initio computational investigation of the structure and properties of CH3SNO using a composite Feller-Peterson-Dixon scheme based on the explicitly correlated coupled cluster with single, double, and perturbative triple excitations calculations extrapolated to the complete basis set limit, CCSD (T)-F12/CBS is reported. …
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WebFind many great new & used options and get the best deals for Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and Applic at the best online prices at eBay! WebNov 1, 2004 · In explicitly correlated electronic structure theory, the wave function is expanded into two-electron basis functions in addition to orbital products. The primary … fashioncard sinnleffers.de
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WebMar 18, 2024 · the explicitly correlated calculations, the Molpro default options were selected, and the basis set denoted by AVTZ-F12, which includes the AVTZ atomic orbitals and the corresponding functions for the density fitting and the resolutions of the identity. To obtain reliable equilibrium rotational constants, the core−valence electron correlation WebMay 6, 2013 · The variational method complemented with the use of explicitly correlated Gaussian basis functions is one of the most powerful approaches currently used for calculating the properties of few-body systems. Despite its conceptual simplicity, the method offers great flexibility, high accuracy, and can be used to study diverse quantum … WebNov 2, 2024 · The so-called F12 explicitly correlated methods include one or more non-linear correlation factors, such as e − γ r 12 (where γ is the geminal Slater exponent … free wallpaper backgrounds with birds