Project 5 — Orthogonalization
Quantum Chemistry
The linear-algebra hinge of the whole calculation: manufacture the matrix that makes a non-orthogonal basis behave, so an ordinary eigensolver can do Roothaan-Hall's job.
Quantum Chemistry
The linear-algebra hinge of the whole calculation: manufacture the matrix that makes a non-orthogonal basis behave, so an ordinary eigensolver can do Roothaan-Hall's job.