Mosyms
From cclib
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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).
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Examples
| cclib | ADF | GAMESS | GAMESS-UK | Gaussian | Jaguar |
|---|---|---|---|---|---|
| A | A | A | a | A | A |
| A1 | A1 | A1 | a1 | A1 | A1 |
| Ag | A.g | AG | ag | AG | Ag |
| A' | AA | A' | a' | A' | Ap |
| A" | AAA | A' ' | a" or a' ' | A" | App |
| A1' | AA1 | A1' | a1' | A1' | A1p |
| A1" | AAA1 | A1" | a1" | A1" | A1pp |
| sigma | Sigma | SG | |||
| pi | Pi | PI | |||
| phi | Phi | PHI (inferred) | |||
| delta | Delta | DLTA but DLTU/DLTG | |||
| sigma.g | Sigma.g | SGG |
- 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.
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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.
