19.6.2 Selecting the orbital optimization method

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.

{ ITERATIONS;
DO,method1,iter1[,TO,iter2];
DONT,method2,iter3[,TO,iter4];
$\ldots$
}

method can be one of the following:

DIAGCI
Diagonalize hamiltonian in the beginning of the specified iterations. This is the default for iteration 1.
INTERNAL
Optimize internal orbitals at the beginning of the specified iterations. This is default for second and subsequent iterations.
WERNER
use Werner-Meyer-Knowles non-linear optimization method for the specified iterations. This is the default for all iterations.
AUGMENT
Use step-restricted Augmented Hessian method for the specified iterations.
NEWTON
Use Newton-Raphson method for specified iterations.
UNCOUPLE
Do not optimize orbitals and CI coefficients simultaneously in the specified iterations. This option will set DIAGCI for these iterations.
NULL
No orbital optimization.


molpro@molpro.net 2018-12-13