Python tools for quantum chemical calculations
AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
Automatic Electronic Lab Notebook logger for computational chemistry HPC clusters. Integrates Slurm job submission with eLabFTW via auto-parsing of Quantum chemistry input/output files.
Year-by-year bibliography of theoretical chemist Hans-Joachim Werner’s publications (1976–2026), covering local correlation methods, explicitly correlated F12 theory, and the Molpro quantum chemistry program.
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