.. _g2:

G2/97
=====

PBE atomization energies and structures of the G2/97 set
of molecules, calculated using different codes.
G2/97 consists of combined G2-1 and G2-2 sets
http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm

* :download:`Download raw data for all codes <g2.db>`
* `Browse data <https://cmrdb.fysik.dtu.dk/g2>`_

.. contents::

Key-value pairs
---------------

===============  =============================================================
key              description
===============  =============================================================
name             Name of the system
bsse_corrected   True or False
relativistic     Non-relativistic and scalar-relativistic results included
project          Name of the project: "g2"
===============  =============================================================

Note that there are additional keys not explained above which are
specific to the given calculator.


Results
-------

First extract the data of the given code and
insert it into a new database file. Then use the extract.py script
to write the csv formatted file using the data from the new database file.

.. literalinclude:: extract.sh

The results can be plotted with https://svn.fysik.dtu.dk/projects/cmr2/trunk/g2/plot.py


Running the calculations again
------------------------------

Selected scripts used to obtain the results are available at
https://svn.fysik.dtu.dk/projects/cmr2/trunk/g2