The Swiss Army knife for modern quantum chemistry

From accurate simulations with state-of-the-art DFT functionals to hundreds of thousands of atoms with latest AI potentials
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Why q3?

— Fast. Code is parallelized across nodes and assembly optimized for x86-64 and ARM64 delivering best performance.

— Modern. State-of-the-art methods are available. Best settings automatically selected without the need to tweak hundreds of options. No legacy stuff.

— Correct. We use Rust which guarantees correctness and memory safety at compile time. Thousands of tests ensure numerical accuracy.

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