Density-functional toolkit
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Updated
May 14, 2024 - Julia
Density-functional toolkit
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
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
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
Support for reading and using pseudopotentials in Julia
Package to parse Basis Sets from Basis Set Exchange API
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