Next: The Geometry Main Menu
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Structure optimizations, see jobex, are most efficient if carried out
in internal coordinates and TURBOMOLE offers the following choices.
- based on bond distances and angles,
see Section 4.1.2.
- redundant internals
defined as linearly
independent combinations of internals (see
ref. ), provided automatically by the command
ired in the `geometry main menu' in
Section 4.1 below. This works in almost all cases
and is efficient. The disadvantage is, that this is a black box
procedure, the coordinates employed have no direct meaning and
cannot be modified easily by the user.
should always work but are
inefficient (more cycles needed for convergence). Cartesians are the
last resort if other options fail, they are assigned as default if
one leaves the main geometry menu and no other internals have been