Download

The Ascalaph Quantum package provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS / Firefly. Quantum calculations are performed using the PC GAMESS program.

FEATURES:

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

Optimization:
· Geometry optimization is a routine job. The optimization cannot be applied to arbitrary geometry. First, the initial geometry should be close to the desired. There should be no considerable overlapping of valance-unbound atoms. The bonds should be of realistic length.

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.