qc-rs — User Manual#
Welcome to the qc-rs user manual — an educational, textbook-style guide to running quantum-chemistry calculations with qc-rs, written for newcomers to quantum chemistry, high-performance computing, and Python alike.
Note
Draft. The manual is being written chapter by chapter (design: .design/78user-manual.md);
most pages below are still stubs.
Getting started
Install qc-rs, set up your editor and tools, and run your first calculation.
Foundations
The quantum-chemistry theory the rest of the manual builds on.
User guide
Day-to-day calculations: molecular input, SCF, properties, and more.
Parallel computing & HPC
Threads, MPI, and GPUs — taught from zero.