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    "# README: Atoms and Diatomics"
   ]
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    "- Perform a basic Kohn-Sham DFT calculation on individual atoms up to Neon.\n",
    " \n",
    "- Highlights some of the primary usages of pyCADMium, especially the molecule specification. \n",
    "\n",
    "- Some of the options to define a system are self-explanatory. For example, the value `Z_x` assigns the nuclear charge, while pol states whether or not we are performing a spin unrestricted calculation.\n",
    " \n",
    "- Assigning the electronic structure can get a bit finicky. To do this, one must know the system's orbital configuration. That is the number of orbitals for a respective angular momentum. If only one bracket is in the definition, only `s` orbitals are present; If two brackets are present, `p` orbitals are present, etc. Additionally, if the brackets have one component, alpha_i and beta_i orbital are identical; if two values are present, one corresponds to alpha and the other to beta electrons.\n",
    " \n",
    "- If pol = 1, you must assign 2 electrons per orbital. On the other hand, if pol = 2, you must set 1 electron per orbital. \n",
    "\n",
    "- Even if there is only one atom in the system, you still have to specify a charge of `Z_x = 0'.\n",
    "\n",
    "- This notebook helps perform benchmarks for different functionals using a fine grid.\n"
   ]
  }
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