Command GetBlms
Command format
GetBlms
Determines the point group and symmetry adapted harmonics for the molecule.
Data records used
-
LMax,
maximum l to be used for wave functions
Optional data records used
-
AtomSym,
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'
-
AbSym,
If this data record is present, then the symmetry used will be the largest abelian
subgroup
-
LMaxA,
maximum l in the asymtotic region.
Default value is (RAMax+2 Angs)*sqrt(2*Max(EMax, 27.2 eV)) converted into atomic units
-
MMax
maximum m to include around each nucleus at high l. A value of
-1 leads to no m truncation. Default value is 3.
-
MMaxAbFlag,
A parameter that controls the m values on the abelian subgroup grid.
Default value is 1 to include all values of m.
-
NoSym,
If this record is present, then the calculation is done with no symmetry, using the C1
point group
-
PCutM,
a cutoff parameter that determines the extent of the radial grid for high l.
Default value is 1.0e-8.
-
PrintBlm,
if this data record is present then print out the Blms up to this l.
-
SymToler,
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