:orphan:

.. status publishable
.. product Gaussian
.. sectionauthor Xavier
.. SME Xavier
.. PR René
.. TW Kathy
.. date 2018

.. _GAUSSIANDTS:

|medea| |mgaussiangui|: Expanding the Limits of Computational Chemistry
-----------------------------------------------------------------------

.. admonition:: **At-a-Glance**


   |medea|\ :sup:`®`\ [#TM]_ |mgaussiangui| provides a graphical user interface to the quantum chemistry code |mgaussian|.
   |mgaussian| is the software of reference for the quantum chemist. It includes the widest range of quantum chemical methods, including most of the known semi-empirical, DFT, time-dependent, Hartree-Fock, and post-Hartree-Fock methods, as well as a large library of electronic basis sets.

   **Key Benefits**

   * Saves company R&D budget by speeding up research
   * Efficient GUI gives access to |mgaussian|
   * Fully integrates in the |medea| |menvironment|
   * Benefits from all |medea| functionalities (High Throughput, etc.)
   * Offers the widest range of quantum chemical methods and computed molecular properties
   * Offers access to the gold standard of molecular properties from high level quantum chemistry

.. figure:: /Datasheets/images/gaussian-ir.png
   :width: 3.2in

   Animation and visualization of normal modes of vibration calculated with |mgaussian| in |medea| [#TM]_


Key Features
^^^^^^^^^^^^

* Full integration of |mgaussian| into the |medea|  |mgaussiangui|
* Easy preparation and submission of routine calculations through the |medea|  |mjobservertaskserver|
* Generation of valuable results in the computational, high-throughput, and Big Data oriented environment of |medea|
* Access to the results and properties in convenient summary files
* Visualization in the |medea| graphical environment, as shown in the animation of normal mode of vibration, molecular orbitals, and electrostatic potential figures
* Gathering and tabulation of |mgaussian| data and properties, using the |medea| |htlaunchpad| to constitute molecular databases
* Complete access to all |mgaussian| input directives, to create any specific calculation protocol and property calculation, which are readily accessible in the standalone |mgaussian| software


.. figure:: /Datasheets/images/gaussian-mo.png
   :width: 2.5in

   Visualization of |mgaussian| molecular orbitals calculated with |medea| [#TM]_


:myquote:`Theory attracts practice as the magnet attracts iron.`

:myquotee:`Carl Friedrich Gauss`


Properties from Gaussian
^^^^^^^^^^^^^^^^^^^^^^^^

* Antiferromagnetic coupling
* Atomic charges
* Dipole moment
* Electron affinities
* Electron density
* Electronic circular dichroism (ECD)
* Electrostatic potential
* Electrostatic potential-derived charges
* Electronic transition band shape
* Gibbs free energy of solvation
* High accuracy energies
* Hyperfine coupling constants (anisotropic)
* Hyperfine spectra tensors (including g tensors)
* Ionization potentials
* IR and Raman spectra
* Pre-resonance Raman spectra
* Resonance Raman spectra
* Molecular orbitals
* Multipole moments
* NMR shielding and chemical shifts
* NMR spin-spin coupling constants
* Optical rotations (ORD)
* Polarizabilities and hyperpolarizabilities
* Raman optical activity (ROA)*
* Thermochemical analysis
* UV/Visible spectra
* Vibration-rotation coupling
* Vibrational circular dichroism (VCD)
* Vibronic (absorption and emission) spectra

The vibrational properties are obtained within the harmonic approximation and include (optionally) anharmonic effects

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.. raw:: latex

   \newpage

.. figure:: /Datasheets/images/gaussian-ep.png
   :width: 3.0in

   Visualization of electrostatic potential calculated with |mgaussian| in |medea| [#TM]_


Required Modules
^^^^^^^^^^^^^^^^

* |medea| |menvironment|
* |medea| |mgaussiangui|

Recommended Modules
^^^^^^^^^^^^^^^^^^^

* |medea| |htlaunchpad|
* |medea| |htdescriptors| 


Find Out More
^^^^^^^^^^^^^

Find out how the |medea| |mgaussiangui| can be employed from our webpage |appnotewixpage|:

* Energies of stable conformers in heavy alkanes and triglycerides using |medea|

Learn more about the |medea| |molecularbuilder| by watching |youtube01.02|
on the Materials Design Youtube Channel.

.. [#TM] |regTMinfo|

.. only:: html

   :download: :download:`pdf </Datasheets/Datasheet-GAUSSIAN.pdf>`