Ascalaph Quantum 1.7.12 |
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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... |