Ascalaph Quantum 1.7.12
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.
Energy calculations :
· Energy calculation mode is controlled by selecting the basis and method to account for electron correlation.
· Geometry optimization is a routine job. The optimization cannot be applied to...