I now have good parses for a number of Gaussian and NWChem files and will extract the IDs for dictionary entries that I think should be in a toplevel compchem dictionary. There will be quite a lot (probably 100+). I will post these either in the JUMBO distrib or on the wiki or both. I hope to do this today.
Sam needs a title/term *in the dictionary" for each of these. I will make some guesses.
There may be some ducktyping of local form. Thus a dipole can be reported as a scalar quantity or a vector. Software can check for the actual form and take appropriate action.
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK+44-1223-763069