oct-center-geom

Name AxisType
Section Utilities::oct-center-geom
Type integer
Default inertia

After the structure is centered, it is also aligned to a set of orthogonal axes. This variable decides which set of axes to use. Only implemented for 3D, in which case the default is inertia; otherwise none is default and the only legal value.

Options:

• none:
  Do not rotate. Will still give output regarding center of mass and moment of inertia.
  
• inertia:
  The axis of inertia.
  
• pseudo_inertia:
  Pseudo-axis of inertia, calculated considering all species to have equal mass.
  
• large_axis:
  The larger axis of the molecule.
  

Name MainAxis
Section Utilities::oct-center-geom
Type block

A vector of reals defining the axis to which the molecule should be aligned. If not present, the default value will be the x-axis. For example in 3D:
%MainAxis
1 | 0 | 0
%