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

Files

Abstract

Computational quantum chemistry is a versatile tool for studying molecules and reactions. However, accurately computing properties requires manifold computations. Setting up, running, and processing these computations is a monotonous task. We have developed toolkits for facilitating these tasks. AARON, our automation tool, has been used to locate numerous transition state structures for an iridium-catalyzed C-H activation reaction for the purpose of assessing the accuracy of DFT methods. AaronTools is our Python toolkit for modifying structures and processing computations. AaronTools has been expanded work with several popular quantum chemistry software packages (Gaussian, ORCA, Psi4, Q-Chem, xTB, and SQM), plot simulated spectra, calculate several steric parameters, and generate molecular structures from simple input. SEQCROW, a ChimeraX bundle, provides a graphical interface for these features. Raven is an efficient reaction path search implementation that utilizes on-the-fly Gaussian process regression to locate guesses for transition state structures.

Details

PDF

Statistics

from
to
Export
Download Full History