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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:
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:
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.
MAXDL:
If ndel$>$0 delete functions only up to angular momentum maxdl.
ORDER:
If iorder=1, order final orbitals according to increasing diagonal fock matrix elements;
If iorder=2, order final orbitals according charge centres (default).
THRESH:
Localization threshold (same as on THRESH directive).
STEP:
Max step size in NR method (default 0.1d0).



molpro@molpro.net 2018-01-20