Many of the possible point groups have already been set up in SetUp.com.
If a point group is required that is not given below, a script can be made
by examining the currently available symmetrties and by using the
information about the input for the
Data records used
the point group of the molecule.
indicates if the b_(lm)s should be calculated or obtained from a table or
maximum l to be used for wave functions
maximum l to be used for potentials
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).
There are also useful comments in the source of
that should be consulted.
, used to generate b_(lm)s from either table input or character tables
and definitions of symmetry operations
, this program is used to take a data record and turn it into an
, this program uses the character table and symmetry operations and
generates the matrix representation for the point group
Examples of use