.. _g2_1:

=============
G2-1 database
=============

Codes precision estimated for PBE exchange-correlation functional
on the database of molecular systems
from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm
Single-point energy calculations performed at "MP2(full)/6-31G* geometries".

Energies in *eV*, geometries in *Angstrom*.

GPAW
----

Calculated with: :git:`gpaw/test/big/g2_1/pbe_gpaw_nrel.agts.py`.

Fixed geometries
++++++++++++++++

Atomization energies on single-point energy calculations
vs http://www.nwchem-sw.org

.. csv-table::
   :file: pbe_gpaw_nrel_ea_vs.csv

.. image:: pbe_gpaw_nrel_ea_vs.png

Relaxed geometries
++++++++++++++++++

Atomization energies on relaxed geometries vs http://www.nwchem-sw.org

.. csv-table::
   :file: pbe_gpaw_nrel_opt_ea_vs.csv

Optimized distance between the first and last atom in the given molecule
vs http://www.nwchem-sw.org

.. csv-table::
   :file: pbe_gpaw_nrel_opt_distance_vs.csv

NWCHEM
------

This is the reference data calculated with
:git:`gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd.agts.py`. Gaussian reference
results from http://jcp.aip.org/resource/1/jcpsa6/v122/i23/p234102_s1

See :git:`gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_analyse.py` and
:git:`gpaw/test/big/g2_1/pbe_nwchem_def2_qzvppd_opt_analyse.py` for
NWCHEM calculated results.

Relaxed geometries
++++++++++++++++++

Atomization energies on relaxed geometries vs Gaussian.

.. csv-table::
   :file: pbe_nwchem_def2_qzvppd_opt_ea_vs.csv

Optimized distance between the first and last atom in the given molecule
vs Gaussian.

.. csv-table::
   :file: pbe_nwchem_def2_qzvppd_opt_distance_vs.csv
