qcrab

qcrab is a quantum chemistry program written in Rust. The basics are taken from the Crawford Programming Projects, but I hope to extend this to a fully-featured chemistry package.

References

• M. Ho and J. M. Hernandez-Perez. “Evaluation of Gaussian Molecular Integrals I. Overlap Integrals,” The Mathematica Journal, 14, 2012.
• P. M. W. Gill. “Molecular Integrals over Gaussian Basis Functions,” Academic Press, 1994.
• J. Goings. “A (Hopefully) Gentle Guide to the Computer Implementation of Molecular Integrals.”
• J. T. Fermann and E. F. Valeev. “Fundamentals of Molecular Integrals Evaluation.”
• libint source code
• psi4 source code