Features & Capabilities

All MAPS SIMULATE capability is accessed via smart, context-oriented wizards that guide user to choose the right parameters for a calculation. Graphical User Interfaces for some third-party simulation engines are also available in MAPS in order to ensure that their users can benefit of MAPS BUILD and ANALYZE capability.

Summary

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

VASP implements Periodic Density-Functional Theory for total energy, charge density, electronic structure, many dynamical, dielectric, thermodynamic, mechanical or electronic properties at different levels of approximation.

MOPAC rapidly computes molecular properties based on semiempirical quantum calculations. Electronic structure, vibrational properties, optimized coordinates as well as several thermodynamic properties (heat of formation, enthalpies, entropies, etc.) can be calculated. MOPAC works for both periodic and molecular structures.