
Geometry Optimization, optimize()
and gradient()
ΒΆ
- Psi4 Native Gradient Methods
- Psi4 Native DFT Gradient Methods (excepting double-hybrids)
- CFOUR Interfaced Gradient Methods
For further discussion of geometry optimization, see Sec. Geometry Optimization.
optimize()
is the only command most users will ever
need to access directly to perform geometry optimizations. Behind
the scenes, optimize()
is a wrapper that repeatedly
calls gradient()
that computes the gradient then adds a
call to the geometry projection module.