Go to main content
Formats
Format
BibTeX
MARCXML
TextMARC
MARC
DataCite
DublinCore
EndNote
NLM
RefWorks
RIS

Files

Abstract

We provide a brief demonstration that FSAPT (Functional Symmetry Adapted Perturbation Theory) can be altered to a purely local SAPT with very limited loss in accuracy with the potential of computational acceleration in determining non-covalent interaction energies. This potential computational acceleration comes from the exclusion of interaction components present in FSAPT that are meaninglessly small and can be neglected. To show that the energy terms in FSAPT include unnecessary components, selected noncovalent dimers from the S22 and S66 non-covalent benchmark datasets were selected and these energy terms computed.

Details

PDF

Statistics

from
to
Export
Download Full History