Geometry Optimization Examples

Geometry optimization finds local minima (and saddle points for TS search) on the potential energy surface. OpenQuantum supports several coordinate models, optimizers, and acceleration methods:

• Standard Optimization — BFGS with Cartesian or default internal coordinates
• Internal Coordinates — Primitive, DLC, and TRIC coordinate back-ends
• Berny RFO / Rust Berny — Trust-radius step control with Gaussian-style convergence
• GEDIIS Acceleration — Geometry-space DIIS extrapolation
• Hessian Update Variants — BFGS, MSP, SR1, DFP, Bofill, PSB, and MS updates

See the specific sub-pages for full examples.