Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory
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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
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
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DOI: 10.1021/acs.jctc.1c01267
Abstract: Hydrated transition metal ions are prototypical systems that can be used to model properties of transition metals in complex chemical environments. These seemingly simple systems present challenges for computational chemistry and are thus crucial in… read more here.
Keywords: coupled cluster; transition metal; redox potentials; dlpno ... 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