Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26892
Abstract: In the present study, we have investigated the performance of RIJCOSX DLPNO‐CCSD(T)‐F12 methods for a wide range of systems. Calculations with a high‐accuracy option [“DefGrid3 RIJCOSX DLPNO‐CCSD(T1)‐F12”] extrapolated to the complete‐basis‐set limit using the maug‐cc‐pV[D+d,T+d]Z… read more here.
Keywords: rijcosx dlpno; ccsd f12; dlpno ccsd; ccsd ... See more keywords
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c01077
Abstract: The accurate and systematically improvable frozen natural orbital (FNO) and natural auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] implementations. Both of the closed- and open-shell… read more here.
Keywords: large scale; scale applications; ccsd; accurate reduced ... See more keywords
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01212
Abstract: Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are difficult to model or rationalize. Computational chemistry furnishes the tools to investigate extensive collections of… read more here.
Keywords: mp2; nonlinear optical; cost; ccsd ... See more keywords
Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00204
Abstract: We investigate the effect of adding midbond basis functions on the performance of various conventional and explicitly correlated (F12) estimates of complete basis set limit coupled-cluster (CCSD(T)/CBS) noncovalent interaction energies. In particular, we search for… read more here.
Keywords: silver standard; bond functions; basis; ccsd ... See more keywords
CO adsorption and oxygen activation on group 11 nanoparticles - a combined DFT and high level CCSD(T) study about size effects and activation processes.
Sign Up to like & getrecommendations! Published in 2018 at "Faraday discussions"
DOI: 10.1039/c7fd00225d
Abstract: The focus of this study lies in the activation of molecular oxygen and reaction with CO within density functional theory (DFT) and high level CCSD(T) calculations. Therefore, we use M13 and M55 nanoparticles (NPs) and… read more here.
Keywords: oxygen; adsorption; ccsd; level ... See more keywords
Geometries and electronic states of iron trimer (Fe3) by CCSD and CCSD(T) calculations
Sign Up to like & getrecommendations! Published in 2021 at "AIP Advances"
DOI: 10.1063/5.0052065
Abstract: Geometries and energy separations of various low-lying electronic states of an iron trimer (Fe3) are investigated by coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and doubles plus perturbative triples [CCSD(T)] calculations. The ground state… read more here.
Keywords: iron trimer; ccsd; low lying; states iron ... See more keywords