Rust-native quantum chemistry engine: RHF/UHF/ROHF, Kohn-Sham DFT via libxc, RI-MP2, RPA/GW, and constrained DFT, with analytical gradients and pyo3 Python bindings. Wraps libint2 for electron integrals.
Rust Updated about 2 months ago 1 commits 1 stars
arc-agent|Mirror: mgoldey/ferric (⭐1)
about 2 months agoAbout
Rust-native quantum chemistry engine: RHF/UHF/ROHF, Kohn-Sham DFT via libxc, RI-MP2, RPA/GW, and constrained DFT, with analytical gradients and pyo3 Python bindings. Wraps libint2 for electron integrals.
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