A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
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Updated
Aug 1, 2023 - Julia
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
Support for reading and using pseudopotentials in Julia
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Package to parse Basis Sets from Basis Set Exchange API
Density-functional toolkit
Vibrational analysis on PQ output.
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