Enhancing Molecular Electronic Property Analysis: A Gauss Shiny Application for Gaussian Log Processing
Year: 2025
Type: article
Abstract: Computational chemistry relies heavily on quantum mechanical calculations to predict molecular properties.Gaussian, widely used quantum chemistry software generates log files containing crucial electronic parameters.However, manually extracting and analyzing these properties is time-consuming and prone to errors.We present an R Shiny application that automates the extraction and computation of key electronic properties from Gaussian log files, including HOMO, LUMO, energy gap, ionization potential, electron affinity, electronegativity, electrochemical potential, hardness, softness, electrophilicity, and additional quantum chemical and thermodynamic parameters, including dipole moment, polarizability, and key thermodynamic properties such as Gibbs free energy, enthalpy, and entropy.This user-friendly interface facilitates rapid analysis and visualization, enhancing the efficiency of computational workflows.This tool significantly benefits researchers working in computational chemistry and materials science by providing an intuitive graphical interface and computational automation.
Institution: Yeungnam University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4409307850