Atomic Group Decomposition of Charge Transfer Excitation Global Indexes.

ABSTRACT: A model for decomposing the Le Bahers, Adamo, and Ciofini Charge Transfer (CT) Excitations global indexes ( J. Chem. Theory Comput. 2011, 7, 2498-2506) into molecular subdomains contributions is presented and a software, DOCTRINE (atomic group Decomposition Of the Charge TRansfer INdExes) for the implementation of this novel model has been coded. Although our method applies to any fuzzy or to any disjoint exhaustive partitioning of the real space, it is here applied using a definition of chemically relevant molecular subdomains based on the Atoms in Molecules Bader basins. This choice has the relevant advantage of associating intra or inter subdomain contributions to rigorously defined quantum objects, yet bearing a clear chemical meaning. Our method allows for a quant

SUBMITTER: Gatti C 

PROVIDER: S-EPMC9483980 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature