L
Lars Goerigk
Researcher at University of Melbourne
Publications - 74
Citations - 22470
Lars Goerigk is an academic researcher from University of Melbourne. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 32, co-authored 70 publications receiving 16312 citations. Previous affiliations of Lars Goerigk include University of Münster & University of Sydney.
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Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.
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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk,Stefan Grimme +1 more
TL;DR: There is no statistical correlation between a functional's accuracy for atomization energies and the performance for chemically more relevant reaction energies, and it is shown that double-hybrids in general outperform those.
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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
TL;DR: The importance of better reference values is demonstrated, and the need for London-dispersion corrections in density functional theory (DFT) treatments of thermochemical problems is re-emphasised, to inspire a change in the user community's perception of common DFT methods.
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Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk,Stefan Grimme +1 more
TL;DR: An extended and improved version of the recently published database for general main group thermochemistry, kinetics, and noncovalent interactions is presented, and the PWPB95-D3 functional is recommended in general chemistry applications as the least basis set dependent and the best functional at the triple-ζ level.
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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk,Stefan Grimme +1 more
TL;DR: Validation against the GMTKN24 and the molecular structure (bond lengths) databases shows that the reparameterization does not change bond lengths much, whereas the description of energetic properties is more prone to the parameters' values.