5 projects
pydipole
Table of dipole polarizaility for atom with Z=1 to 120
pydirac-papertools
Tools for writting database of dipole polarizability
pydirac
This tool provides a convenient solution for managing input and output files when using the DIRAC program for computational chemistry. With this tool, users can easily generate properly formatted input files and parse the output files to extract relevant information. It is designed to streamline the process of preparing input files and handling the output generated by DIRAC, saving users time and reducing the potential for errors.
horton-grid
Molecular grids used in computational chemistry
horton-part
Molecular partitioning schemes used in computational chemistry
