The ITERATIONS directive can be use to modify the defaults for the optimization
method. It consists of a sequence of several cards, which should be enclosed in a pair of curly brackets.
method can be one of the following:
- Diagonalize hamiltonian in the beginning of the specified iterations.
This is the default for iteration 1.
- Optimize internal orbitals at the beginning of the specified
iterations. This is default for second and subsequent iterations.
- use Werner-Meyer-Knowles non-linear optimization method for the specified
iterations. This is the default for all iterations.
- Use step-restricted Augmented Hessian method for the specified
- Use Newton-Raphson method for specified iterations.
- Do not optimize orbitals and CI coefficients simultaneously in the
specified iterations. This option will set DIAGCI for these iterations.
- No orbital optimization.