Vibrational analysis on PQ output.
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Updated
May 31, 2024 - Julia
Vibrational analysis on PQ output.
Density-functional toolkit
Package to parse Basis Sets from Basis Set Exchange API
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Support for reading and using pseudopotentials in Julia
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).
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
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