[cclib-users] Gaussian 03 IRC parsing

[Ramon C. <rc...@iq...>]

Dear all,
I'm trying to parse Gaussian 03 IRC calculations and I face two problems:
1) My IRC had some instability at the end of the calculation, therefore some big
numbers could not be properly formatted, and parsing the output gives an error
(see attached file). Fair enough, but it would be good if I could still parse
the file and get all the previous points. Would that be possible? Here is a line
that gives an error:

                           Z-Matrix orientation:
   ---------------------------------------------------------------------
   Center     Atomic     Atomic              Coordinates (Angstroms)
   Number     Number      Type              X           Y           Z
   ---------------------------------------------------------------------
      1          6             0 42354.982772************93749.516872
      2          1             0 42355.937399************93750.035409
      3          1             0 42354.724535************93748.877845
      4          8             0 42354.612001************93749.055343
      5          8             0 42353.940461************93750.217216
   ---------------------------------------------------------------------

2) If I parse an IRC I get the energy of all the points, either optimized or
not. It would be useful to me to be able to get which points are the final
points of the optimization (for example if data.optdone was a boolean array for
all the points). For that, I have modified gaussianparser.py and data.py to work
this way. I enclose the source files, as they can be useful to others or to the
development team. However I have only tested them with my log file. They need
further testing.

Cheers,
Ramon



-- 
Ramon Crehuet
Cientific Titular (Assistant Professor)
Institute of Advanced Chemistry of Catalonia
IQAC - CSIC
http://www.iqac.csic.es/qteor
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http://ramoncrehuet.wordpress.com/
Tel. +34 934006116
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08034 Barcelona (Spain)