[cclib-devel] mosyms and moenergies

[Noel O'B. <no...@ca...>]

Dear Adam,

Hope the California sun is agreeing with you.

I've been going thru the wiki tidying things up. I was thinking about
moenergies and mosyms. Although I originally thought that we should
extract this data for every step of a geometry optimisation, I'm
thinking now that it'd probably be just as good to simply keep the final
moenergies and mosyms. This is partly laziness, but also the fact that
this information is not available by default for GAMESS calculations,
for example, which kind of leads me to think that nobody really wants
it.

This would mean that the description at
http://cclib.sourceforge.net/wiki/index.php/Moenergies
and
http://cclib.sourceforge.net/wiki/index.php/Mosyms
is correct, but that we may have to edit the parsers to make sure that
they don't append these data for every step of a geometry optimisation.

In short: for a completed geo-opt or single-pt calculation mosyms and
moenergies apply to the final step. For a partially complete geo-opt we
don't make any guarantees about what they contain.

What do you think? Sorry to be pedantic, but I'd like to sort this out
before completing the nice table at
http://cclib.sourceforge.net/wiki/index.php/Parsed_Data#Description_of_parsed_data

Regards,
  Noel