A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

11 January 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Keywords

linear response theory
energy decomposition
eda
almo
density functional theory
molecular properties
Chemistry

Supplementary materials

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