Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24813
Abstract: We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen‐density embedding (FDE) with continuum solvation models, in particular the conductor‐like screening model (COSMO). FDE provides… read more here.
Keywords: density embedding; like screening; response properties; frozen density ... See more keywords
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00732
Abstract: In frozen density embedding (FDE), the properties of a target molecule are computed in the presence of an effective embedding potential, which accounts for the attractive and repulsive contributions of the environment. The formally exact… read more here.
Keywords: spill; frozen density; environment; density embedding ... See more keywords
Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00461
Abstract: Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of… read more here.
Keywords: scheme polarization; construction scheme; density embedding; algebraic diagrammatic ... See more keywords
Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00201
Abstract: We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study was… read more here.
Keywords: overlap based; embedding theory; density; density embedding ... See more keywords