Mosyms

Definition
For unrestricted calculations, mosyms is a list of two lists (i.e. [ [alpha_syms] [beta_syms] ]) containing strings for the orbital symmetries arranged in order of energy. In a restricted calculation, it takes the form [ [syms] ]. The symmetry labels are normalised to use standard labels (see examples below).

Examples

 * ADF - the full list can be found here.
 * GAMESS-UK - to get the list, 'grep "data yr" input.m' if you have access to the source. Note that for E, it's split into "e1+" and "e1-" for instance.
 * Jaguar - to get the list, look at the examples in schrodinger/jaguar-vwhatever/samples if you have access to Jaguar. Note that for E, it's written as E1pp/Ap, for instance.

Developers

 * The use of a function with doctests for each of these cases is recommended, to make sure that the conversion is robust. There is a prototype called normalisesym in logfileparser.py which should be overwritten in the subclasses if necessary (there is a unittest to make sure that this has been done).
 * The character tables here may be useful in determining the correspondance between the labels used by the comp chem package and the commonly-used symbols.