Molecular interactions in electron-groups embedding generalized valence bond picture
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2378-x
Abstract: Theoretical description of molecular interactions remains a challenge for computational chemistry. In particular, systems dominated by static correlation, in which bonds are stretched or twisted, are often beyond capabilities of methods based on a single-electron… read more here.
Keywords: multireference; molecular interactions; chemistry; valence bond ... See more keywords
Spin-tensor multireference first-order polarization propagator approximation in comparison with several multireference methods on the example of low-lying electronic states of the CH+ ion
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112733
Abstract: Abstract We propose a spin-tensor (ST) version of the multireference first-order polarization propagator (PP) approximation (MRFOPPA) designed to produce precision-balanced approximations (PBA) of electronic transition energies, Δ E , to low-lying electronic states of selected… read more here.
Keywords: spin tensor; multireference; first order; multireference first ... See more keywords
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01033
Abstract: When a many-body wave function of a system cannot be captured by a single determinant, high-level multireference (MR) methods are required to properly explain its electronic structure. MR diagnostics to estimate the magnitude of such… read more here.
Keywords: dft based; organic frameworks; metal organic; solid state ... See more keywords
Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00033
Abstract: Intramolecular hydrogen shift reactions in peroxy radicals (RO2• → •QOOH) play key roles in the low-temperature combustion and in the atmospheric chemistry. In the present study, we found that a mild-to-moderate multireference character of a… read more here.
Keywords: peroxy radicals; chemistry; reactions peroxy; multireference ... See more keywords
Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00613
Abstract: The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical correction to… read more here.
Keywords: dmrg reference; multireference; active space; wave function ... See more keywords
Improving the efficiency of the multireference driven similarity renormalization group via sequential transformation, density fitting, and the non-interacting virtual orbital approximation.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00353
Abstract: This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2) [sq-MR-LDSRG(2)] approach, in which one-body substitutions… read more here.
Keywords: similarity renormalization; multireference; renormalization group; approximation ... See more keywords