## QUANTUM

#### MAPS QUANTUM simulation engines toolkit includes several world-class codes such as NWCHEM, QUANTUM ESPRESSO, ABINIT and others and offers Graphical User Interfaces to other third party software such as MOPAC, VASP and TURBOMOLE.

**NWCHEM PLUGIN**

Ab initio software for studying chemical reactions, structural, electronic and other molecular properties. Hartree-

Fock (HF), Density-Functional Theory (DFT), time-dependent DFT, Møller-Plesset perturbation theory (MP2) and Coupled Cluster calculations (CCSD and CCSD(T)) are available. Total energy, charge density, structural, electronic, optical and thermodynamic properties can be calculated at different levels of approximation.

**QUANTUM ESPRESSO PLUGIN**

A powerful plane wave code for modeling materials at the nanoscale using Density Functional Theory (LDA, GGA, meta-GGA) and pseudopotentials (ultrasoft, PAW, norm conserving). Electronic structure, molecular dynamics, perturbation calculations are possible using different density functionals in order to study chemical reactions, dynamics, relaxation, linear response to electric fields, ionic displacements, optical properties or magnetism.

**ABINIT PLUGIN**

A versatile package for first principles periodic quantum calculations of materials and nanosystem properties. Density-Functional Theory and Many-Body Perturbation Theory (GW Approximation) calculations. Total energy, charge density, electronic structure, dielectric, thermodynamic properties, mechanical or electronic properties at different levels of

approximation can be computed.

**MNDO PLUGIN**

A semi-empirical quantum package for studying chemical reactions, structural, electronic and many other molecular properties. Performs fast total energy, charge density, structural, electronic, optical and thermodynamic properties

calculations at different levels of approximation (MNDO, MNDO/C, MNDO/d, MNDO/3, CNDO/2 AM1, PM3, OM3...).

**TRANSITION STATE LOCATOR PLUGIN**

The Transition State Locator enables MAPS users to find transition states on the potential energy surface of molecules and solids. It can use Linear and Quadratic Synchronous Transit (LST/QST) and Nudged Elastic Band (NEB).

**MOPAC GUI**

A semi-empirical quantum chemistry program package which allows to study solid state and molecular structures and reactions. Different semi-empirical parameterizations (MNDO, AM1, PM3, OM6, MNDO-d, PM7 for example) are available for calculating the electronic structure and properties.

**TURBOMOLE GUI**

Ab initio software for studying chemical reactions, structural, electronic and other molecular properties. Hartree-Fock (HF), Density-Functional Theory (DFT), time-dependent DFT, Møller-Plesset perturbation theory (MP2) and Coupled Cluster (CC) calculations for total energy, charge density, structural, electronic, optical and thermodynamic property calculations.

**VASP GUI**

Software package for performing ab initio calculations of periodic structures. It allows electronic structure and quantum mechanical molecular dynamics calculations. Different density functionals can be applied and it allows studying dynamics and relaxation, linear response to electric fields and ionic displacements, optical properties and magnetism.