{
    "info": {
        "author": "Kazufumi Ohkawa, Takayuki Serizawa",
        "author_email": "kerolinq@gmail.com, seritaka@gmail.com",
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        "description": "# Psikit: a thin wrapper library for Psi4 and RDKit\n\nInspired from the entry:[Calculate HOMO and LUMO with Psi4](https://iwatobipen.wordpress.com/2018/08/24/calculate-homo-and-lumo-with-psi4-rdkit-psi4/)\n\n## Install RDKit and Psi4 from Conda\n\n    conda install -c psi4 psi4\n    conda install -c rdkit rdkit\n    conda install -c psi4 resp # optional\n\n## Install Psikit from Github\n\nPsikit is under development.\nRecent version of Psikit can install from github.\n\n    pip install git+https://github.com/Mishima-syk/psikit\n\n## Install Psikit with pip\n\nPsikit is under development.\nBut current version of Psikit can install from pypi or conda.\n\n    pip install psikit\n    conda install -c iwatobipen psikit\n\n\n## Usage\n\n### Single point calcuration\n\n    from psikit import Psikit\n    pk = Psikit()\n    pk.read_from_smiles(\"c1ccccc1\")\n    print(\"SCF Energy: \", pk.energy())\n    print(\"HOMO: \", pk.HOMO)\n    print(\"LUMO: \", pk.LUMO)\n    x, y, z, total = pk.dipolemoment\n    print(\"SCF Total Dipole Moment: {}\".format(total))\n    # SCF Energy:  -230.712279648862\n    # HOMO:  -0.32848562009092513\n    # LUMO:  0.1456515222506689\n    # SCF Total Dipole Moment: 3.292464934070545e-05\n\n### Structure optimization\n\n    pk = Psikit()\n    pk.read_from_smiles(\"c1ccccc1\")\n    print(\"Optimized SCF Energy: \", pk.optimize())\n    # Optimizer: Optimization complete!\n    # Optimized SCF Energy:  -230.71352354223438\n\n### Calculate RESP Charge\n\n    # REF http://ambermd.org/tutorials/advanced/tutorial1/files/resp_paper_jacs.pdf\n    pk = Psikit()\n    pk.read_from_smiles(\"CC(=O)O\")\n    pk.optimize()\n    # Optimizer: Optimization complete!\n    # -227.82180859253418\n    pk.calc_resp_charges()\n    # array([-0.32506898,  0.83672649, -0.61924915, -0.66135715,  0.10450057,\n    #    0.10478188,  0.10780051,  0.45186584])\n\n    for atom in pk.mol.GetAtoms(): \n        print(atom.GetSymbol(), \"ESP:{}\\tRESP:{}\".format(atom.GetProp(\"EP\"), atom.GetProp(\"RESP\"))) \n\n    # C ESP:-0.49662019588648315\tRESP:-0.3250689814483399\n    # C ESP:0.91473263536048643\t\tRESP:0.83672648554100837\n    # O ESP:-0.63823808477114718\tRESP:-0.61924915363703359\n    # O ESP:-0.6763331997116846\t\tRESP:-0.66135714989354499\n    # H ESP:0.14625849864628995\t\tRESP:0.10450056830656008\n    # H ESP:0.14578513969681847\t\tRESP:0.10478187811883517\n    # H ESP:0.1530843954112609\t\tRESP:0.1078005104750676\n    # H ESP:0.45133081125445906\t\tRESP:0.45186584253744722\n\n    ### Compute Mulliken charges and Lowdin charges\n\n    pk = Psikit()\n    pk.read_from_smiles(\"CC(=O)O\")\n    pk.optimize() # or pk.energy()\n\n    pk.calc_mulliken_charges()\n    # array([-0.42203029,  0.72794785, -0.55419051, -0.59333358,  0.16369722,\n    #    0.1636994 ,  0.15462075,  0.35958916])\n\n    pk.calc_lowdin_charges()\n    #array([-0.30006577,  0.33900448, -0.35983788, -0.28463832,  0.12439944,\n    #    0.12810672,  0.11935266,  0.23367866])\n\n\n### Jupyter notebook\n\n- [RESP charge](https://github.com/Mishima-syk/psikit/blob/master/examples/Rendering_RESP_charge/RESP%20charge%20of%20the%20tetrazole.ipynb)\n- [Torsion Scan](https://github.com/Mishima-syk/psikit/blob/master/examples/Torsion_scan/torsional_scan.ipynb)\n- [Rendering Orbital with VMD](https://github.com/Mishima-syk/psikit/blob/master/examples/Rendering_Orbital/Render_orbital.ipynb)\n- [Rendering Orbital in PyMol](https://github.com/Mishima-syk/psikit/blob/master/examples/Rendering_Orbital_in_PyMol/Visualize_MO_in_PyMol.ipynb)\n- [Charge Comparison](https://github.com/Mishima-syk/psikit/blob/master/examples/CHARGE_COMPARISON/charge_comparison.ipynb)\n\n### License\n\nCode released under the [BSD license](LICENSE).\n\n\n",
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