MOLPRO

18 ORBITAL LOCALIZATION 128
18.9 Options for PM localization (PIPEK)
Some special options exist for Pipek-Mezey localization (all optional):
PIPEK,METHOD=method,DELETE=ndel,MAXDL=maxdl,THRESH=thresh,ORDER=iorder,STEP=step
METHOD:
DELETE:
MAXDL:
ORDER:
THRESH:
STEP:
method=1: use 2x2 rotation method (default);
method=2: use Newton-Raphson method;
method=3: Initial iterations using 2x2 rotation method , final
convergence using NR method.
Delete the last ndel basis functions of each angular momentum
type for each atom in PM localization. This can be useful to
achieve proper localization with diffuse (augmented) basis sets.
If ndel¿0 delete functions only up to angular momentum maxdl.
If iorder=1, order final orbitals according to increasing diagonal
fock matrix elements;
If iorder=2, order final orbitals according charge centres (default).
Localization threshold (same as on THRESH directive).
Max step size in NR method (default 0.1d0).
18.10 Printing options (PRINT)
PRINT,[ORBITAL=]pri [,CHARGE] [,CENTRES] [,TEST] [,TRAN];
If ORB[ITAL] is given, the localized orbitals are printed.
If CHA[RGE] or CEN[TRES] is given, the charge centres of the localized orbitals are printed.
If TRAN is given, the transformation matrix is printed (Boys only).
If TEST is given, intermediate information is printed.