:orphan: .. status publishable .. product MOPAC .. sectionauthor Xavier .. SME Xavier .. PR René .. TW Kathy .. date 2018 .. _mopacDTS: |medea| |mmopac| - Reliable High-Throughput Calculations of Thermodynamic Properties ------------------------------------------------------------------------------------ .. admonition:: **At-a-Glance** Full integration of the quantum chemistry engine *MOPAC* (Molecular Orbital PACkage) within the |medea|\ :sup:`®`\ [#TM]_ *Environment* to perform more property calculations for molecules and solids of several thousands atoms faster. **Key Benefits** * Rapid and reliable thermodynamic property calculations of single molecules and crystal structures * Accurate property predictions for organic and inorganic systems with hundreds to thousands of atoms * Swift input generations due to excellent structure building features and structure libraries of |medea| * Streamlined property screening for thousands of compounds Developed and Improved over Decades ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ *MOPAC* is a semi-empirical quantum chemistry software based on the Dewar and Thiels NDDO approximation that was introduced in the 1980's. Since then, the main developer Jimmy Stewart has constantly improved *MOPAC* such that properties are highly efficiently calculated with experimantal accuracy [#Stewart1]_. The most recent approaches that were implemented (PM6, PM7) are as accurate as density functional (DFT) methods but significantly faster [#Stewart2]_. The impressive performance of *MOPAC* is especially true for thermodynamic properties of organic molecular systems as well as crystals of inorganic compounds (excluding metals) [#Rozanska]_. *MOPAC* 2016, takes full advantage of new hardware architectures to further reduce computer time. The application range of *MOPAC* is very broad, comparable to DFT methods and much more versatile than approaches that use forcefields. .. figure:: /Datasheets/images/MOPAC1.jpg :align: center |medea| |mmopac| - Calculate properties of molecules with flowcharts to compare results with experimental data. Key Features ^^^^^^^^^^^^ * Accurate predictions of properties for non-metallic systems * More than one order of magnetide faster than standard DFT methods * Implemented semi-empirical methods: AM1, MNDO, MNDOD, PM3, PM6, PM7, and RM1 * Combinable and compatible with |medea| LAMMPS and |medea| VASP :myquote:`Why use Semiempirical methods? Modern methods have good accuracy, results can be rapidly checked, and ideas can be tested easily. We want to solve a problem!` :myquotee:`Jimmy Stewart` Properties ^^^^^^^^^^ * Heat of formation * Reaction energy and Gibbs free energy * Solvation energy (COSMO) * IR/Raman spectra * UV/Vis spectra * Molecule volume and area * Dipole moment * HOMO/LUMO band gap Required |medea| Modules ^^^^^^^^^^^^^^^^^^^^^^^^ * |medea| |menvironment| * |medea| |mmopac| Recommended |medea| Modules ^^^^^^^^^^^^^^^^^^^^^^^^^^^ * |medea| |amorphousbuilder| * |medea| |docking| * |medea| |mgibbs| * |medea| |mgaussiangui| * |medea| |htlaunchpad| * |medea| |htdescriptors| * |medea| |qt| .. add for a column break, adjust where needed .. raw:: latex \newpage Find Out More ^^^^^^^^^^^^^^ Learn more about how MOPAC can be employed in the following |appnotewixpage|: * Energies of stable conformers in heavy alkanes and triglycerides using |medea| * Properties of natural gases in classical and in HP-HT conditions * Prediction of ideal heat capacity, Cp,id(T), of alkanolamines and amides: a combined QM-QSPR approach * Prediction of vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Gibbs ensemble simulations .. [#TM] |regTMinfo| .. [#Stewart1] J. J. P. Stewart, *J. Comput.-Aided Mol. Des.* **4**, 1 (1990) (`DOI `__) .. [#Stewart2] J. J. P. Stewart, *J. Mol. Model.* **19**, 1 (2013) (`DOI `__) .. [#Rozanska] X. Rozanska *et al.*, *J. Chem. Eng. Data* **59**, 3136 (2014) (`DOI `__) .. only:: html :download: :download:`pdf `