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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