Methane-VibFreqAnalysis.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import psi4\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Initial setup\n",
    "psi4.set_memory('2 GB')\n",
    "psi4.set_num_threads(2)\n",
    "\n",
    "file_prefix = 'methane_HF-DZ'\n",
    "\n",
    "ch4 = psi4.geometry(\"\"\"\n",
    "symmetry c1\n",
    "0 1\n",
    "   C       -0.85972        2.41258        0.00000\n",
    "   H        0.21028        2.41258        0.00000\n",
    "   H       -1.21638        2.69390       -0.96879\n",
    "   H       -1.21639        3.11091        0.72802\n",
    "   H       -1.21639        1.43293        0.24076\n",
    "\"\"\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Optimizer: Optimization complete!\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "-40.19871710397671"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Geometry optimization\n",
    "psi4.set_output_file(file_prefix + '_geomopt.dat', False)\n",
    "psi4.set_options({'g_convergence': 'gau_tight'})\n",
    "psi4.optimize('scf/cc-pVDZ', molecule=ch4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Run vibrational frequency analysis\n",
    "psi4.set_output_file(file_prefix + '_vibfreq.dat', False)\n",
    "scf_energy, scf_wfn = psi4.frequency('scf/cc-pVDZ', molecule=ch4, return_wfn=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'q': QCAspect(lbl='normal mode', units='a0 u^1/2', data=array([[-1.00399888e-01, -1.49542275e-01,  3.55016920e-01,\n",
      "         1.13364193e-01,  6.09130356e-01, -4.54053297e-01,\n",
      "        -1.86658248e-01, -3.50038128e-01,  1.96652505e-02,\n",
      "        -5.33092626e-09,  7.58846267e-09,  6.82739739e-09,\n",
      "        -1.35966383e-01, -2.54643702e-01,  1.01879056e-01],\n",
      "       [ 4.70085694e-01,  4.53038235e-01, -3.18227477e-01,\n",
      "        -1.22445976e-01,  4.48608270e-01,  6.92845275e-02,\n",
      "         1.03553940e-01, -7.63312660e-02, -3.75772314e-01,\n",
      "         6.58628239e-09,  9.65596679e-10, -1.56814581e-09,\n",
      "         9.82713252e-02, -1.51392720e-01, -2.47250090e-01],\n",
      "       [ 1.46368578e-02, -3.75535421e-01,  1.41419392e-01,\n",
      "        -4.89187717e-02,  3.45495259e-01,  6.82301338e-01,\n",
      "        -3.34947754e-01,  1.71468832e-01, -1.27134409e-01,\n",
      "         1.12079152e-09, -6.34791105e-09,  1.21880085e-07,\n",
      "        -2.56057611e-01,  7.71131939e-02, -1.48988818e-01],\n",
      "       [-2.90977461e-02, -4.33373680e-02,  1.02883278e-01,\n",
      "         3.28545883e-02,  1.76528068e-01, -1.31585426e-01,\n",
      "        -4.18397895e-02, -7.84556561e-02,  4.40740499e-03,\n",
      "         3.72222794e-07, -2.17527116e-06,  4.99999981e-01,\n",
      "         3.66054026e-01,  6.85553910e-01, -2.74278945e-01],\n",
      "       [ 3.67520179e-01,  9.87597750e-02, -7.79105637e-02,\n",
      "         5.26505360e-01,  7.77234722e-02,  6.10132497e-02,\n",
      "        -1.45602196e-01,  1.07326433e-01,  5.28356309e-01,\n",
      "         4.99604917e-01, -1.98725349e-02, -4.59614461e-07,\n",
      "         5.12171671e-03, -7.89147274e-03, -1.28868106e-02],\n",
      "       [ 4.29140597e-01, -1.94388379e-01,  3.84939361e-01,\n",
      "        -2.13187644e-01, -5.96423927e-02,  1.36868884e-01,\n",
      "         4.70953438e-01, -2.41096978e-01,  1.78758039e-01,\n",
      "         1.98725319e-02,  4.99604936e-01,  2.16833838e-06,\n",
      "        -1.33445242e-02,  4.02227981e-03, -7.76674112e-03],\n",
      "       [ 2.94801841e-01, -1.12249106e-01,  4.10542415e-01,\n",
      "        -2.95089819e-01,  4.56185931e-02, -1.97454670e-01,\n",
      "         4.90568739e-02,  5.24037274e-01, -3.29522236e-02,\n",
      "         1.13361899e-01, -4.57571873e-01, -1.66664675e-01,\n",
      "         2.70083654e-01, -3.59060650e-02,  3.81780788e-02],\n",
      "       [-8.43168518e-02,  5.28336820e-01,  2.32697654e-01,\n",
      "        -1.62668139e-01,  1.33526094e-01,  1.65095975e-01,\n",
      "         2.27147682e-02,  8.21923638e-02,  5.32538168e-01,\n",
      "        -4.54898137e-01, -1.60581467e-01,  1.31458408e-01,\n",
      "        -2.13498863e-01,  9.96166647e-03, -3.88120121e-02],\n",
      "       [-1.79046068e-01,  3.18345517e-02,  2.20704743e-02,\n",
      "         6.96244590e-02,  1.49341486e-01,  2.64093087e-01,\n",
      "        -1.08681510e-01, -1.54541773e-01,  1.64356772e-01,\n",
      "        -1.73829756e-01,  1.21826082e-01, -4.52705050e-01,\n",
      "         7.39521627e-01, -5.74596169e-02,  8.15125358e-02],\n",
      "       [-4.69144466e-01,  3.61054073e-02, -1.40483223e-01,\n",
      "        -1.98523342e-01,  3.19355883e-01, -1.16890800e-01,\n",
      "         3.15755276e-01,  3.92442629e-01,  1.56184472e-01,\n",
      "         3.39585910e-01,  3.26960596e-01, -1.66667775e-01,\n",
      "        -6.63294041e-02,  2.19861437e-02, -2.66105294e-01],\n",
      "       [ 1.66937942e-01, -1.48087188e-01, -3.44750591e-01,\n",
      "        -2.68014259e-01,  1.57888688e-01, -1.12797278e-01,\n",
      "        -2.49967346e-01,  3.02590557e-01,  1.68420161e-01,\n",
      "        -1.67158464e-01,  3.39956613e-01,  3.26324152e-01,\n",
      "         1.21115071e-01, -7.69247230e-02,  5.18525781e-01],\n",
      "       [-2.40798328e-01,  1.98075096e-01,  1.63983564e-01,\n",
      "         9.55150261e-02,  1.43355193e-01,  3.32389274e-01,\n",
      "         3.62152993e-01, -3.75285303e-02, -1.96480368e-01,\n",
      "         3.26710054e-01, -1.65910375e-01,  3.40197291e-01,\n",
      "         1.07578131e-01, -6.79494931e-02,  5.46239452e-01],\n",
      "       [ 8.70558999e-02, -5.38697689e-02,  3.85965511e-02,\n",
      "         5.92171409e-01,  1.64607151e-01, -8.04120133e-02,\n",
      "         3.21115683e-01,  3.69826868e-01, -1.95497103e-01,\n",
      "        -4.52948162e-01,  1.30613426e-01, -1.66667555e-01,\n",
      "        -1.00638964e-01,  2.07046520e-01,  1.50659510e-01],\n",
      "       [ 9.47865290e-02,  4.61568621e-02, -1.78928790e-01,\n",
      "        -2.37763497e-01,  1.50892721e-01, -3.29966486e-02,\n",
      "         1.55287210e-02, -2.28718605e-01,  6.73355641e-02,\n",
      "         1.22451662e-01, -1.59502615e-01, -4.57782095e-01,\n",
      "        -2.51835641e-01,  5.97254380e-01,  3.86340950e-01],\n",
      "       [ 7.67098473e-03, -4.70845503e-01, -4.07058693e-01,\n",
      "        -8.65894692e-03,  1.67447106e-01,  5.75789610e-02,\n",
      "         4.31354939e-01, -1.58507748e-01,  2.92059016e-01,\n",
      "        -1.72752834e-01, -4.55520621e-01,  1.12505170e-01,\n",
      "         4.98041460e-02, -1.44702061e-01, -1.05880364e-01]]), comment='normalized mass-weighted', doi=None, glossary=''), 'omega': QCAspect(lbl='frequency', units='cm^-1', data=array([0.00000000e+00+4.90880608e-05j, 0.00000000e+00+3.78709633e-05j,\n",
      "       1.03392897e-05+0.00000000e+00j, 2.68578028e-05+0.00000000e+00j,\n",
      "       3.03846842e-05+0.00000000e+00j, 4.06079623e-05+0.00000000e+00j,\n",
      "       1.43382065e+03+0.00000000e+00j, 1.43382068e+03+0.00000000e+00j,\n",
      "       1.43382069e+03+0.00000000e+00j, 1.64835813e+03+0.00000000e+00j,\n",
      "       1.64835813e+03+0.00000000e+00j, 3.16481698e+03+0.00000000e+00j,\n",
      "       3.28563962e+03+0.00000000e+00j, 3.28563970e+03+0.00000000e+00j,\n",
      "       3.28563974e+03+0.00000000e+00j]), comment='', doi=None, glossary=''), 'degeneracy': QCAspect(lbl='degeneracy', units='', data=array([6, 6, 6, 6, 6, 6, 3, 3, 3, 2, 2, 1, 3, 3, 3]), comment='', doi=None, glossary=''), 'TRV': QCAspect(lbl='translation/rotation/vibration', units='', data=['TR', 'TR', 'TR', 'TR', 'TR', 'TR', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'], comment='', doi=None, glossary=''), 'gamma': QCAspect(lbl='irreducible representation', units='', data=[None, None, None, None, None, None, 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A'], comment='', doi=None, glossary=''), 'w': QCAspect(lbl='normal mode', units='a0', data=array([[-2.89829512e-02, -4.31691362e-02,  1.02484557e-01,\n",
      "         3.27254238e-02,  1.75840788e-01, -1.31073897e-01,\n",
      "        -5.38835948e-02, -1.01047304e-01,  5.67686885e-03,\n",
      "        -1.53890586e-09,  2.19060048e-09,  1.97089986e-09,\n",
      "        -3.92501140e-02, -7.35093051e-02,  2.94099502e-02],\n",
      "       [ 1.35702051e-01,  1.30780873e-01, -9.18643596e-02,\n",
      "        -3.53471085e-02,  1.29502053e-01,  2.00007203e-02,\n",
      "         2.98934477e-02, -2.20349385e-02, -1.08476123e-01,\n",
      "         1.90129595e-09,  2.78743751e-10, -4.52684702e-10,\n",
      "         2.83684880e-02, -4.37033138e-02, -7.13749530e-02],\n",
      "       [ 4.22529691e-03, -1.08407738e-01,  4.08242621e-02,\n",
      "        -1.41216330e-02,  9.97358905e-02,  1.96963431e-01,\n",
      "        -9.66910880e-02,  4.94987880e-02, -3.67005425e-02,\n",
      "         3.23544643e-10, -1.83248408e-09,  3.51837499e-08,\n",
      "        -7.39174653e-02,  2.22606616e-02, -4.30093672e-02],\n",
      "       [-2.89845645e-02, -4.31687985e-02,  1.02483093e-01,\n",
      "         3.27267937e-02,  1.75841426e-01, -1.31073598e-01,\n",
      "        -4.16770452e-02, -7.81504869e-02,  4.39026149e-03,\n",
      "         3.70774958e-07, -2.16681000e-06,  4.98055130e-01,\n",
      "         3.64630185e-01,  6.82887309e-01, -2.73212082e-01],\n",
      "       [ 3.66090635e-01,  9.83756288e-02, -7.76075148e-02,\n",
      "         5.24457411e-01,  7.74211510e-02,  6.07759263e-02,\n",
      "        -1.45035847e-01,  1.06908965e-01,  5.26301160e-01,\n",
      "         4.97661602e-01, -1.97952367e-02, -4.57826697e-07,\n",
      "         5.10179476e-03, -7.86077725e-03, -1.28366848e-02],\n",
      "       [ 4.27471367e-01, -1.93632266e-01,  3.83442061e-01,\n",
      "        -2.12358408e-01, -5.94104015e-02,  1.36336505e-01,\n",
      "         4.69121569e-01, -2.40159182e-01,  1.78062723e-01,\n",
      "         1.97952336e-02,  4.97661621e-01,  2.15990419e-06,\n",
      "        -1.32926180e-02,  4.00663434e-03, -7.73653080e-03],\n",
      "       [ 2.93655149e-01, -1.11812490e-01,  4.08945526e-01,\n",
      "        -2.93942007e-01,  4.54411503e-02, -1.96686630e-01,\n",
      "         4.88660572e-02,  5.21998924e-01, -3.28240492e-02,\n",
      "         1.12920955e-01, -4.55792054e-01, -1.66016399e-01,\n",
      "         2.69033109e-01, -3.57664011e-02,  3.80295774e-02],\n",
      "       [-8.39888843e-02,  5.26281747e-01,  2.31792529e-01,\n",
      "        -1.62035408e-01,  1.33006717e-01,  1.64453801e-01,\n",
      "         2.26264145e-02,  8.18726599e-02,  5.30466752e-01,\n",
      "        -4.53128719e-01, -1.59956853e-01,  1.30947074e-01,\n",
      "        -2.12668415e-01,  9.92291855e-03, -3.86610449e-02],\n",
      "       [-1.78349632e-01,  3.17107247e-02,  2.19846267e-02,\n",
      "         6.93536405e-02,  1.48760592e-01,  2.63065843e-01,\n",
      "        -1.08258771e-01, -1.53940651e-01,  1.63717473e-01,\n",
      "        -1.73153610e-01,  1.21352215e-01, -4.50944161e-01,\n",
      "         7.36645108e-01, -5.72361161e-02,  8.11954763e-02],\n",
      "       [-4.67319634e-01,  3.59649680e-02, -1.39936785e-01,\n",
      "        -1.97751146e-01,  3.18113683e-01, -1.16436130e-01,\n",
      "         3.14527082e-01,  3.90916144e-01,  1.55576961e-01,\n",
      "         3.38265021e-01,  3.25688816e-01, -1.66019487e-01,\n",
      "        -6.60714025e-02,  2.19006241e-02, -2.65070223e-01],\n",
      "       [ 1.66288603e-01, -1.47511173e-01, -3.43409614e-01,\n",
      "        -2.66971763e-01,  1.57274548e-01, -1.12358530e-01,\n",
      "        -2.48995047e-01,  3.01413570e-01,  1.67765057e-01,\n",
      "        -1.66508267e-01,  3.38634283e-01,  3.25054848e-01,\n",
      "         1.20643969e-01, -7.66255087e-02,  5.16508869e-01],\n",
      "       [-2.39861694e-01,  1.97304643e-01,  1.63345716e-01,\n",
      "         9.51435010e-02,  1.42797584e-01,  3.31096378e-01,\n",
      "         3.60744326e-01, -3.73825555e-02, -1.95716118e-01,\n",
      "         3.25439249e-01, -1.65265033e-01,  3.38874025e-01,\n",
      "         1.07159684e-01, -6.76851898e-02,  5.44114742e-01],\n",
      "       [ 8.67172783e-02, -5.36602315e-02,  3.84464220e-02,\n",
      "         5.89868038e-01,  1.63966878e-01, -8.00992345e-02,\n",
      "         3.19866638e-01,  3.68388352e-01, -1.94736678e-01,\n",
      "        -4.51186328e-01,  1.30105379e-01, -1.66019268e-01,\n",
      "        -1.00247508e-01,  2.06241171e-01,  1.50073489e-01],\n",
      "       [ 9.44178375e-02,  4.59773256e-02, -1.78232810e-01,\n",
      "        -2.36838668e-01,  1.50305793e-01, -3.28683015e-02,\n",
      "         1.54683189e-02, -2.27828957e-01,  6.70736488e-02,\n",
      "         1.21975361e-01, -1.58882197e-01, -4.56001458e-01,\n",
      "        -2.50856076e-01,  5.94931238e-01,  3.84838198e-01],\n",
      "       [ 7.64114688e-03, -4.69014054e-01, -4.05475356e-01,\n",
      "        -8.62526619e-03,  1.66795787e-01,  5.73549959e-02,\n",
      "         4.29677097e-01, -1.57891200e-01,  2.90922994e-01,\n",
      "        -1.72080877e-01, -4.53748781e-01,  1.12067558e-01,\n",
      "         4.96104227e-02, -1.44139213e-01, -1.05468521e-01]]), comment='un-mass-weighted', doi=None, glossary=''), 'mu': QCAspect(lbl='reduced mass', units='u', data=array([1.27872433, 1.52164396, 1.30300044, 1.03653497, 2.75036731,\n",
      "       2.64996563, 1.17806155, 1.17806154, 1.17806154, 1.00782503,\n",
      "       1.00782503, 1.00782503, 1.10245946, 1.10245946, 1.10245946]), comment='', doi=None, glossary=''), 'x': QCAspect(lbl='normal mode', units='a0', data=array([[-3.27741223e-02, -5.32512593e-02,  1.16985143e-01,\n",
      "         3.33178723e-02,  2.91618431e-01, -2.13371461e-01,\n",
      "        -5.84844691e-02, -1.09675272e-01,  6.16159076e-03,\n",
      "        -1.54491512e-09,  2.19915454e-09,  1.97859601e-09,\n",
      "        -4.12118619e-02, -7.71833513e-02,  3.08798800e-02],\n",
      "       [ 1.53452821e-01,  1.61324659e-01, -1.04862289e-01,\n",
      "        -3.59870190e-02,  2.14769201e-01,  3.25586026e-02,\n",
      "         3.24459128e-02, -2.39164013e-02, -1.17738404e-01,\n",
      "         1.90872031e-09,  2.79832216e-10, -4.54452386e-10,\n",
      "         2.97863647e-02, -4.58876359e-02, -7.49423229e-02],\n",
      "       [ 4.77799506e-03, -1.33726293e-01,  4.66005052e-02,\n",
      "        -1.43772856e-02,  1.65404309e-01,  3.20631156e-01,\n",
      "        -1.04947099e-01,  5.37252636e-02, -3.98342343e-02,\n",
      "         3.24808050e-10, -1.83963973e-09,  3.53211386e-08,\n",
      "        -7.76119115e-02,  2.33732650e-02, -4.51590054e-02],\n",
      "       [-3.27759466e-02, -5.32508427e-02,  1.16983471e-01,\n",
      "         3.33192670e-02,  2.91619490e-01, -2.13370975e-01,\n",
      "        -4.52356579e-02, -8.48234002e-02,  4.76512588e-03,\n",
      "         3.72222794e-07, -2.17527116e-06,  4.99999981e-01,\n",
      "         3.82854654e-01,  7.17018492e-01, -2.86867412e-01],\n",
      "       [ 4.13977830e-01,  1.21351191e-01, -8.85882366e-02,\n",
      "         5.33951986e-01,  1.28397028e-01,  9.89353985e-02,\n",
      "        -1.57419796e-01,  1.16037433e-01,  5.71239613e-01,\n",
      "         4.99604917e-01, -1.98725349e-02, -4.59614461e-07,\n",
      "         5.35678600e-03, -8.25366437e-03, -1.34782712e-02],\n",
      "       [ 4.83387588e-01, -2.38854953e-01,  4.37695450e-01,\n",
      "        -2.16202862e-01, -9.85275845e-02,  2.21938311e-01,\n",
      "         5.09177720e-01, -2.60665278e-01,  1.93266686e-01,\n",
      "         1.98725319e-02,  4.99604936e-01,  2.16833838e-06,\n",
      "        -1.39569922e-02,  4.20688871e-03, -8.12320800e-03],\n",
      "       [ 3.32067280e-01, -1.37926223e-01,  4.66807411e-01,\n",
      "        -2.99263420e-01,  7.53606552e-02, -3.20180560e-01,\n",
      "         5.30385069e-02,  5.66570030e-01, -3.56267449e-02,\n",
      "         1.13361899e-01, -4.57571873e-01, -1.66664675e-01,\n",
      "         2.82479570e-01, -3.75540307e-02,  3.99303222e-02],\n",
      "       [-9.49752131e-02,  6.49194498e-01,  2.64588958e-01,\n",
      "        -1.64968835e-01,  2.20581417e-01,  2.67709656e-01,\n",
      "         2.45583808e-02,  8.88633926e-02,  5.75760886e-01,\n",
      "        -4.54898137e-01, -1.60581467e-01,  1.31458408e-01,\n",
      "        -2.23297730e-01,  1.04188729e-02, -4.05933509e-02],\n",
      "       [-2.01679002e-01,  3.91167434e-02,  2.50952414e-02,\n",
      "         7.06091921e-02,  2.46708009e-01,  4.28237390e-01,\n",
      "        -1.17502494e-01, -1.67084941e-01,  1.77696561e-01,\n",
      "        -1.73829756e-01,  1.21826082e-01, -4.52705050e-01,\n",
      "         7.73463141e-01, -6.00968170e-02,  8.52536828e-02],\n",
      "       [-5.28448284e-01,  4.43645624e-02, -1.59736503e-01,\n",
      "        -2.01331156e-01,  5.27567093e-01, -1.89543057e-01,\n",
      "         3.41383114e-01,  4.24294689e-01,  1.68860967e-01,\n",
      "         3.39585910e-01,  3.26960596e-01, -1.66667775e-01,\n",
      "        -6.93736970e-02,  2.29952325e-02, -2.78318617e-01],\n",
      "       [ 1.88040306e-01, -1.81962309e-01, -3.91998793e-01,\n",
      "        -2.71804917e-01,  2.60827750e-01, -1.82905249e-01,\n",
      "        -2.70255598e-01,  3.27149899e-01,  1.82089749e-01,\n",
      "        -1.67158464e-01,  3.39956613e-01,  3.26324152e-01,\n",
      "         1.26673839e-01, -8.04553049e-02,  5.42324342e-01],\n",
      "       [-2.71237267e-01,  2.43385011e-01,  1.86457575e-01,\n",
      "         9.68659424e-02,  2.36818817e-01,  5.38982359e-01,\n",
      "         3.91546638e-01, -4.05744812e-02, -2.12427424e-01,\n",
      "         3.26710054e-01, -1.65910375e-01,  3.40197291e-01,\n",
      "         1.12515599e-01, -7.10681427e-02,  5.71309976e-01],\n",
      "       [ 9.80605000e-02, -6.61925428e-02,  4.38862234e-02,\n",
      "         6.00546782e-01,  2.71926465e-01, -1.30391261e-01,\n",
      "         3.47178591e-01,  3.99843351e-01, -2.11364353e-01,\n",
      "        -4.52948162e-01,  1.30613426e-01, -1.66667555e-01,\n",
      "        -1.05257948e-01,  2.16549248e-01,  1.57574266e-01],\n",
      "       [ 1.06768346e-01,  5.67152994e-02, -2.03451050e-01,\n",
      "        -2.41126304e-01,  2.49270605e-01, -5.35053713e-02,\n",
      "         1.67890881e-02, -2.47282232e-01,  7.28007614e-02,\n",
      "         1.22451662e-01, -1.59502615e-01, -4.57782095e-01,\n",
      "        -2.63394036e-01,  6.24666315e-01,  4.04072680e-01],\n",
      "       [ 8.64066191e-03, -5.78551974e-01, -4.62846244e-01,\n",
      "        -8.78141469e-03,  2.76617993e-01,  9.33665635e-02,\n",
      "         4.66365264e-01, -1.71372809e-01,  3.15763580e-01,\n",
      "        -1.72752834e-01, -4.55520621e-01,  1.12505170e-01,\n",
      "         5.20899860e-02, -1.51343391e-01, -1.10739911e-01]]), comment='normalized un-mass-weighted', doi=None, glossary=''), 'k': QCAspect(lbl='force constant', units='mDyne/A', data=array([-1.81542724e-15, -1.28580739e-15,  8.20684321e-17,  4.40529591e-16,\n",
      "        1.49606450e-15,  2.57461800e-15,  1.42694689e+00,  1.42694694e+00,\n",
      "        1.42694695e+00,  1.61338663e+00,  1.61338664e+00,  5.94747339e+00,\n",
      "        7.01217338e+00,  7.01217377e+00,  7.01217394e+00]), comment='', doi=None, glossary=''), 'Qtp0': QCAspect(lbl='Turning point v=0', units='a0 u^1/2', data=array([0.00000000e+00, 0.00000000e+00, 3.41245365e+03, 2.11727307e+03,\n",
      "       1.99060344e+03, 1.72189440e+03, 2.89777524e-01, 2.89777521e-01,\n",
      "       2.89777521e-01, 2.70262834e-01, 2.70262834e-01, 1.95046343e-01,\n",
      "       1.91426540e-01, 1.91426538e-01, 1.91426537e-01]), comment='', doi=None, glossary=''), 'Xtp0': QCAspect(lbl='Turning point v=0', units='a0', data=array([0.00000000e+00, 0.00000000e+00, 2.98947193e+03, 2.07962435e+03,\n",
      "       1.20029888e+03, 1.05775818e+03, 2.66981216e-01, 2.66981214e-01,\n",
      "       2.66981214e-01, 2.69211592e-01, 2.69211591e-01, 1.94287671e-01,\n",
      "       1.82314343e-01, 1.82314340e-01, 1.82314339e-01]), comment='', doi=None, glossary=''), 'DQ0': QCAspect(lbl='RMS deviation v=0', units='a0 u^1/2', data=array([0.00000000e+00, 0.00000000e+00, 2.41296912e+03, 1.49713814e+03,\n",
      "       1.40756919e+03, 1.21756321e+03, 2.04903652e-01, 2.04903650e-01,\n",
      "       2.04903650e-01, 1.91104683e-01, 1.91104682e-01, 1.37918592e-01,\n",
      "       1.35359005e-01, 1.35359003e-01, 1.35359002e-01]), comment='', doi=None, glossary=''), 'theta_vib': QCAspect(lbl='char temp', units='K', data=array([0.00000000e+00, 0.00000000e+00, 1.48759132e-05, 3.86423395e-05,\n",
      "       4.37167288e-05, 5.84257275e-05, 2.06294554e+03, 2.06294558e+03,\n",
      "       2.06294559e+03, 2.37161673e+03, 2.37161673e+03, 4.55346006e+03,\n",
      "       4.72729666e+03, 4.72729678e+03, 4.72729684e+03]), comment='', doi=None, glossary='')}\n"
     ]
    }
   ],
   "source": [
    "# Save \"raw\" frequencies into a variable\n",
    "print(scf_wfn.frequency_analysis) # this command is just to get you started!"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Determine the unique non-zero frequencies and \n",
    "# the number of times each such frequency occurs;\n",
    "# store these in a NumPy array in the format: \n",
    "# {frequency, count} (i.e, one line per freq.)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Save the NumPy array with frequency and count data\n",
    "# to a text file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.6.8"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}