Ascalaph Quantum

quantum molecular modeling

Ascalaph Quantum provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS/Firefly.

PC GAMESS/Firefly and NWChem are not included into the package. According to the manufacturer's licenses, they cannot be included in other software packages and can be downloaded from the Laboratory of Chemical Cybernetics at Moscow State University and from the Environmental Molecular Sciences Laboratory.

In order to install PC GAMESS/Firefly in Ascalaph, unpack the downloaded file and transfer pcgamess.exe and DLLs to the Ascalaph/GAMESS folder.

NWChem should be installed in Ascalaph/nwchem folder.



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