Towards Multireference Equivalents of the HEAT Thermochemical Protocol
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70286
Abstract: This study systematically evaluates the performance of internally contracted multireference coupled cluster (icMRCC) wave functions constructed using a full‐valence complete active space reference as an alternative electronic structure method within the high‐accuracy extrapolated ab initio… read more here.
Keywords: heat thermochemical; multireference equivalents; towards multireference; protocol ... See more keywords
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
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00679
Abstract: In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista’s multireference formulation of the driven similarity renormalization group (DSRG). The DSRG method can be viewed as… read more here.
Keywords: multireference coupled; perturbative triples; coupled cluster; internally contracted ... See more keywords
Knowles Partitioning from a Stationary Condition: Single- and Multireference Case.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01147
Abstract: A stationary condition involving the first-order wave function of many-body perturbation theory (PT) is shown to lead to the partitioning introduced recently by Knowles (J. Chem. Phys., 156, 011101 (2022)). This facilitates direct generalization for… read more here.
Keywords: knowles partitioning; stationary condition; partitioning stationary; condition single ... See more keywords
Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01616
Abstract: We formulate and implement the core-valence separated multireference equation-of-motion-driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular systems. This method is numerically robust and computationally efficient, delivering accurate… read more here.
Keywords: dsrg; equation motion; driven similarity; multireference equation ... 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
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Sign Up to like & getrecommendations! Published in 2024 at "ACS Central Science"
DOI: 10.1021/acscentsci.3c01559
Abstract: In organic reactivity studies, quantum chemical calculations play a pivotal role as the foundation of understanding and machine learning model development. While prevalent black-box methods like density functional theory (DFT) and coupled-cluster theory (e.g., CCSD(T))… read more here.
Keywords: organic reactivity; automated multiconfigurational; reactivity; made easy ... See more keywords