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   Articles with "dlpno ccsd" as a keyword



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Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory

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recommendations! Published in 2021 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.26726

Abstract: A nearly linear scaling implementation of coupled‐cluster with singles and doubles excitations (CCSD) can be achieved by means of the domain‐based local pair natural orbital (DLPNO) method. The combination of DLPNO‐CCSD with implicit solvation methods… read more here.

Keywords: solvation; dlpno ccsd; chemistry; coupled cluster ... See more keywords
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Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method

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recommendations! 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
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Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes

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recommendations! Published in 2023 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.3c00087

Abstract: While the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has proven instrumental for computing energies and properties of large and complex systems accurately, calculations on first-row transition metals… read more here.

Keywords: dlpno ccsd; accuracy; coupled cluster; based local ... See more keywords
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Multilevel Approaches within the Local Pair Natural Orbital Framework.

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recommendations! Published in 2017 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.7b00260

Abstract: The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performed while reproducing canonical CCSD(T) energies typically with chemical accuracy ( read more here.

Keywords: pair; framework; dlpno ccsd; accuracy ... See more keywords