Package to parse Basis Sets from Basis Set Exchange API
-
Updated
May 20, 2024 - Julia
Package to parse Basis Sets from Basis Set Exchange API
Vibrational analysis on PQ output.
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
Support for reading and using pseudopotentials in Julia
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
Density-functional toolkit
Add a description, image, and links to the computational-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the computational-chemistry topic, visit your repo's landing page and select "manage topics."