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   "source": [
    "# Basis sets\n",
    "\n",
    "Let us consider an example:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "da13ac76",
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   "outputs": [],
   "source": [
    "import veloxchem as vlx\n",
    "\n",
    "co_xyz_str = \"\"\"\n",
    "2\n",
    "carbon monoxide\n",
    "C    0.00    0.00    0.00\n",
    "O    0.00    0.00    1.43\n",
    "\"\"\"\n",
    "\n",
    "molecule = vlx.Molecule.read_xyz_string(co_xyz_str)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "16a36d02",
   "metadata": {},
   "source": [
    "## Basis set specification\n",
    "\n",
    "A basis set is specfied with the `read` method of the `MolecularBasis` class."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "b0d836f0",
   "metadata": {},
   "outputs": [],
   "source": [
    "basis = vlx.MolecularBasis.read(molecule, 'cc-pVDZ')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fb2bb8f7",
   "metadata": {},
   "source": [
    "## Available basis sets\n",
    "\n",
    "The basis sets provided in the VeloxChem library for a specific element can be listed with the `get_avail_basis` method of the `MolecularBasis` class."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "e1bc9390",
   "metadata": {},
   "outputs": [],
   "source": [
    "print('Available basis sets for carbon:\\n', vlx.MolecularBasis.get_avail_basis('C'))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fe9c78df",
   "metadata": {},
   "source": [
    "## Effective-core potential basis sets\n",
    "\n",
    "Effective-core potatials are in the process of being implmented in VeloxChem."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7e86bd01",
   "metadata": {},
   "source": [
    "## Adding a basis set\n",
    "\n",
    "You can provide you own basis set file in the job submission directory. The format of this file exeplified below for a single element (carbon), listing separated contracted atomic orbitals (AOs) after one another with specification made of the orbital angular momentum and number of Gaussian primitive functions.\n",
    "\n",
    "```\n",
    "@BASIS_SET my_basis\n",
    "\n",
    "@ATOMBASIS C\n",
    "S 6  1\n",
    "3.047524900000e+03  1.834700000000e-03\n",
    "4.573695100000e+02  1.403730000000e-02\n",
    "1.039486900000e+02  6.884260000000e-02\n",
    "2.921015500000e+01  2.321844000000e-01\n",
    "9.286663000000e+00  4.679413000000e-01\n",
    "3.163927000000e+00  3.623120000000e-01\n",
    "S 3  1\n",
    "7.868272400000e+00 -1.193324000000e-01\n",
    "1.881288500000e+00 -1.608542000000e-01\n",
    "5.442493000000e-01  1.143456400000e+00\n",
    "P 3  1\n",
    "7.868272400000e+00  6.899910000000e-02\n",
    "1.881288500000e+00  3.164240000000e-01\n",
    "5.442493000000e-01  7.443083000000e-01\n",
    "S 1  1\n",
    "1.687144000000e-01  1.000000000000e+00\n",
    "P 1  1\n",
    "1.687144000000e-01  1.000000000000e+00\n",
    "@END\n",
    "```"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "ece4753f",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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