======================
Supplementary Material
======================

Input and outputs files for the examples described in the manual
================================================================

It is explained in the :doc:`manual <manual>` how to start a VCD and a ROA
calculation for methyloxirane with :ref:`DALTON <dalton>` and
:ref:`Gaussian <gaussian>`.
These input and output files can be found on this page.

.. _dalton:
    
DALTON
======

Calculations are performed at the TDHF/aug-cc-pVDZ level of theory.
The wavelength of the incident light (for ROA) is 532 nm.

* The :file:`MOLECULE.INP` file (:download:`material/meox_TDHF_aug-cc-pVDZ.mol`)
 
    .. literalinclude:: material/meox_TDHF_aug-cc-pVDZ.mol

* The :file:`DALTON.HES` file (:download:`compressed tarball <material/hes.tar.gz>`)

* The :file:`DALTON.INP` file for VCD (:download:`material/prop_vcd.dal`)

    .. literalinclude:: material/prop_vcd.dal

* The :file:`DALTON.INP` file for ROA (:download:`material/prop_roa.dal`)

    .. literalinclude:: material/prop_roa.dal

Save the outputs of DALTON 2.0 of the
:download:`VCD <material/meox_TDHF_aug-cc-pVDZ_vcd.out>` and
:download:`ROA <material/meox_TDHF_aug-cc-pVDZ_roa.out>` calculation.


.. _gaussian:
    
Gaussian
========

Calculations are performed at the B3PW91/aug-cc-pVDZ level of theory.
The wavelength of the incident light (for ROA) is 532 nm.

* The input file for VCD (:download:`material/meox_B3PW91_aug-cc-pVDZ_vcd.in`):

    .. literalinclude:: material/meox_B3PW91_aug-cc-pVDZ_vcd.in

* The input file for ROA (:download:`material/meox_B3PW91_aug-cc-pVDZ_roa.in`):

    .. literalinclude:: material/meox_B3PW91_aug-cc-pVDZ_roa.in

Save the produced formatted checkpoint files of Gaussian 03 Rev. C.01 of
the :download:`VCD <material/meox_B3PW91_aug-cc-pVDZ_vcd.fchk>`
and :download:`ROA <material/meox_B3PW91_aug-cc-pVDZ_roa.fchk>` calculation.