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<!DOCTYPE html>
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<title><no title> — cclib 1.7.1 documentation</title>
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<div><table class="docutils align-default">
<colgroup>
<col style="width: 15%" />
<col style="width: 50%" />
<col style="width: 12%" />
<col style="width: 23%" />
</colgroup>
<thead>
<tr class="row-odd"><th class="head"><p>Name</p></th>
<th class="head"><p>Description</p></th>
<th class="head"><p>Units</p></th>
<th class="head"><p>Data type</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#aonames">aonames</a></p></td>
<td><p>atomic orbital names</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#aooverlaps">aooverlaps</a></p></td>
<td><p>atomic orbital overlap matrix</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atombasis">atombasis</a></p></td>
<td><p>indices of atomic orbitals on each atom</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomcharges">atomcharges</a></p></td>
<td><p>atomic partial charges</p></td>
<td></td>
<td><p>dict of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomcoords">atomcoords</a></p></td>
<td><p>atom coordinates</p></td>
<td><p>angstroms</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atommasses">atommasses</a></p></td>
<td><p>atom masses</p></td>
<td><p>daltons</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomnos">atomnos</a></p></td>
<td><p>atomic numbers</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomspins">atomspins</a></p></td>
<td><p>atomic spin densities</p></td>
<td></td>
<td><p>dict of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#ccenergies">ccenergies</a></p></td>
<td><p>molecular energies with Coupled-Cluster corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#charge">charge</a></p></td>
<td><p>net charge of the system</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#coreelectrons">coreelectrons</a></p></td>
<td><p>number of core electrons in atom pseudopotentials</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#dispersionenergies">dispersionenergies</a></p></td>
<td><p>a molecular dispersion energy corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#enthalpy">enthalpy</a></p></td>
<td><p>sum of electronic and thermal enthalpies</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#entropy">entropy</a></p></td>
<td><p>entropy (float, hartree/</p></td>
<td></td>
<td><p>particle*kelvin</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etenergies">etenergies</a></p></td>
<td><p>energies of electronic transitions</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etoscs">etoscs</a></p></td>
<td><p>oscillator strengths of electronic transitions</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etdips">etdips</a></p></td>
<td><p>electric transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etveldips">etveldips</a></p></td>
<td><p>velocity-gauge electric transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etmagdips">etmagdips</a></p></td>
<td><p>magnetic transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etrotats">etrotats</a></p></td>
<td><p>rotatory strengths of electronic transitions</p></td>
<td><p>??</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etsecs">etsecs</a></p></td>
<td><p>singly-excited configurations for electronic transitions</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etsyms">etsyms</a></p></td>
<td><p>symmetries of electronic transitions</p></td>
<td></td>
<td><p>list of string</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#freeenergy">freeenergy</a></p></td>
<td><p>sum of electronic and thermal free energies</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#fonames">fonames</a></p></td>
<td><p>fragment orbital names</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#fooverlaps">fooverlaps</a></p></td>
<td><p>fragment orbital overlap matrix</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#fragnames">fragnames</a></p></td>
<td><p>names of fragments</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#frags">frags</a></p></td>
<td><p>indices of atoms in a fragment</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#gbasis">gbasis</a></p></td>
<td><p>coefficients and exponents of Gaussian basis functions</p></td>
<td></td>
<td><p>PyQuante format</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#geotargets">geotargets</a></p></td>
<td><p>targets for convergence of geometry optimization</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#geovalues">geovalues</a></p></td>
<td><p>current values for convergence of geometry optmization</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#grads">grads</a></p></td>
<td><p>current values of forces (gradients) in geometry optimization</p></td>
<td></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#hessian">hessian</a></p></td>
<td><p>elements of the force constant matrix</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#homos">homos</a></p></td>
<td><p>molecular orbital indices of HOMO(s)</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#metadata">metadata</a></p></td>
<td><p>various metadata about the package and computation</p></td>
<td></td>
<td><p>dict</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mocoeffs">mocoeffs</a></p></td>
<td><p>molecular orbital coefficients</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#moenergies">moenergies</a></p></td>
<td><p>molecular orbital energies</p></td>
<td><p>eV</p></td>
<td><p>list of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#moments">moments</a></p></td>
<td><p>molecular multipole moments</p></td>
<td><p>a.u.</p></td>
<td><p>list of arrays[]</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mosyms">mosyms</a></p></td>
<td><p>orbital symmetries</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mpenergies">mpenergies</a></p></td>
<td><p>molecular electronic energies with Møller-Plesset corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mult">mult</a></p></td>
<td><p>multiplicity of the system</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#natom">natom</a></p></td>
<td><p>number of atoms</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nbasis">nbasis</a></p></td>
<td><p>number of basis functions</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nmo">nmo</a></p></td>
<td><p>number of molecular orbitals</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nmrtensors">nmrtensors</a></p></td>
<td><p>Nuclear magnetic resonance chemical shielding tensors</p></td>
<td></td>
<td><p>dict of dicts of array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nocoeffs">nocoeffs</a></p></td>
<td><p>natural orbital coefficients</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nooccnos">nooccnos</a></p></td>
<td><p>natural orbital occupation numbers</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nsocoeffs">nsocoeffs</a></p></td>
<td><p>natural spin orbital coefficients</p></td>
<td></td>
<td><p>list of array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nsooccnos">nsooccnos</a></p></td>
<td><p>natural spin orbital occupation numbers</p></td>
<td></td>
<td><p>list of array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#optdone">optdone</a></p></td>
<td><p>flags whether an optimization has converged</p></td>
<td></td>
<td><p>Boolean</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#optstatus">optstatus</a></p></td>
<td><p>optimization status for each set of atomic coordinates</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#polarizabilities">polarizabilities</a></p></td>
<td><p>(dipole) polarizabilities, static or dynamic</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#pressure">pressure</a></p></td>
<td><p>pressure used for Thermochemistry</p></td>
<td><p>atm</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scancoords">scancoords</a></p></td>
<td><p>geometries of each scan step</p></td>
<td><p>angstroms</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></p></td>
<td><p>energies of potential energy surface</p></td>
<td></td>
<td><p>list</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scannames">scannames</a></p></td>
<td><p>names of variables scanned</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scanparm">scanparm</a></p></td>
<td><p>values of parameters in potential energy surface</p></td>
<td></td>
<td><p>list of tuples</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></p></td>
<td><p>molecular electronic energies after SCF (Hartree-Fock, DFT)</p></td>
<td><p>eV</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scftargets">scftargets</a></p></td>
<td><p>targets for convergence of the SCF</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></p></td>
<td><p>current values for convergence of the SCF</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#temperature">temperature</a></p></td>
<td><p>temperature used for Thermochemistry</p></td>
<td><p>kelvin</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#time">time</a></p></td>
<td><p>time in molecular dynamics and other trajectories</p></td>
<td><p>fs</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#transprop">transprop</a></p></td>
<td><p>all absorption and emission spectra (dictionary {name:</p></td>
<td><p>etoscs</p></td>
<td><p>etenergies</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></p></td>
<td><p>vibrational anharmonicity constants</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></p></td>
<td><p>cartesian displacement vectors</p></td>
<td><p>delta angstrom</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></p></td>
<td><p>vibrational frequencies</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibfconsts">vibfconsts</a></p></td>
<td><p>force constants of vibrations</p></td>
<td><p>mDyne/angstrom</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibirs">vibirs</a></p></td>
<td><p>IR intensities</p></td>
<td><p>km/mol</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibramans">vibramans</a></p></td>
<td><p>Raman activities</p></td>
<td><p>A^4/Da</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibrmasses">vibrmasses</a></p></td>
<td><p>reduced masses of vibrations</p></td>
<td><p>daltons</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></p></td>
<td><p>symmetries of vibrations</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#zpve">zpve</a></p></td>
<td><p>zero-point vibrational energy correction</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
</tbody>
</table>
</div></blockquote>
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