New atoms-in-molecules dispersion models for use in ab initio derived force fields (2021)
Type of ContentJournal Article
- Science: Journal Articles 
Recently, substantial research efforts have gone into bridging the accuracy-efficiency gap between parameterized force field models and quantum chemical calculations by extracting molecule-specific force fields directly from ab initio data in a robust and automated manner. One of the challenging aspects is deriving localized atomic polarizabilities for pairwise distributed dispersion models. The Tkatchenko-Scheffler model is based upon correcting free-atom C6 coefficients according to the square of the ratio of the atom-in-molecule volume to the free-atom volume. However, it has recently been shown that a more accurate relationship can be found if static atomic polarizabilities are also taken into account. Using this relationship, we develop two modified Tkatchenko-Scheffler dispersion models and benchmark their performance against SAPT2+3 reference data and other commonly used dispersion models.
CitationWelsh ID, Crittenden DL (2021). New atoms-in-molecules dispersion models for use in ab initio derived force fields. Journal of Chemical Physics. 154(9). 094118-.
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Keywordsdispersion; polarizability; long-range; scaling; ab initio; force field
ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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