{
 "cells": [
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   "metadata": {
    "tags": []
   },
   "source": [
    "# Exchange–correlation functionals"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d7426e48-2d77-40bf-99d5-871ac4f3449b",
   "metadata": {},
   "source": [
    "## Available functionals\n",
    "\n",
    "The density functionals provided in the VeloxChem library can be listed with the `available_functionals` method."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "da13ac76",
   "metadata": {},
   "outputs": [],
   "source": [
    "import veloxchem as vlx\n",
    "\n",
    "print(vlx.available_functionals())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a423f308-835f-46b9-a73c-c4b030456c1d",
   "metadata": {},
   "source": [
    "More functionals are being implemented and range-separated hybrids are a priority."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "16a36d02",
   "metadata": {},
   "source": [
    "## DFT settings\n",
    "\n",
    "The choice of functional and related settings are performed in the input file section `method settings`:\n",
    "\n",
    "```\n",
    "@method settings\n",
    "xcfun: b3lyp\n",
    "@end\n",
    "```\n",
    "\n",
    "To change to another functional, replace `b3lyp` with any of the others (as spelled in the list above).\n",
    "\n",
    "The accuracy level of the grid will be auto-determined for a given functional."
   ]
  }
 ],
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