Ascalaph Quantum provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS/Firefly. A molecular viewer & model builder for quantum chemistry programs. It has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs.

1. Quantum calculations
Quantum calculations are performed using the PC GAMESS program. It is not included in the package. Please download it from the manufacturer's site and transfer pcgamess.exe and DLLs to the Ascalaph/GAMESS folder.

2. Energy calculations
Energy calculation mode is controlled by selecting the basis and method to account for electron correlation.

3. Geometry optimization
Geometry optimization is a routine job. Below are several recommendations for doing it.

4. Properties calculations
Since of the quantum mechanical module is included in the molecular mechanics package, electrostatic calculations are given particular attention. The Electrostatics mode allows the potential derived charges to be calculated on atoms.

The license of this software is Free, you can free download and free use this graphing software.