PC-GAMESS is a theoretical chemistry computational freeware enabling one to calculate energy of any molecular species. But its basic user-interface is command-line based. This tiny kit introduces into PC-GAMESS quite a familiar and simple user-interface...
Force-on-Nuclei 2.1
Force-on-Nuclei (FN) attempts to calculate the force acting on a nucleus in a molecule, using electron-density specifying 'cube' file for the given molecule. As per the Hellmann-Feynman electrostatic theorem, this force is simply the resultant of the...
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