Determines the point group and symmetry adapted harmonics for the molecule.
Data records used
maximum l to be used for wave functions
Optional data records used
This data record contains a string that indicates which symmetry to use for an atom.
Two possible values are 'Ih' and 'Oh'. The default value is 'Ih'
If this data record is present, then the symmetry used will be the largest abelian
maximum l in the asymtotic region.
Default value is (RAMax+2 Angs)*sqrt(2*Max(EMax, 27.2 eV)) converted into atomic units
maximum m to include around each nucleus at high l. A value of
-1 leads to no m truncation. Default value is 3.
A parameter that controls the m values on the abelian subgroup grid.
Default value is 1 to include all values of m.
If this record is present, then the calculation is done with no symmetry, using the C1
a cutoff parameter that determines the extent of the radial grid for high l.
Default value is 1.0e-8.
if this data record is present then print out the Blms up to this l.
tolernace in the atomic position used to determine the symmetry operations.
Default value is 1.0e-05
Most of these point groups are covered in "On the Symmetries of Spherical
Harmonics", S. L. Altmann, Proceedings of the Cambridge Philosophical
Society, Volume 53, Part2, pp. 343-367 (1957).
Examples of use