Density-functional toolkit
A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
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
OrcaFunctionalHub facilitates molecular modeling and computational chemistry tasks using the Orca quantum chemistry package. The script automates the conversion of SMILES representations of molecules into 3D coordinates, performs geometry optimization, and executes time-dependent density functional theory (TDDFT) calculations.
Solver to compute the groundstate of atoms and ions formulated in the Extended-Kohn-Sham framework.
Vibrational analysis on PQ output.
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