# Development parsed data¶

This is a list of all the data parsed by the current development code of cclib. For the same information for the current official release (version 1.5), see the regular parsed data page. Note that the information on this page may be outdated.

## Description of parsed data¶

Click the attribute name in the table below to go to the notes and specifications for a particular attribute. All arrays are Numpy arrays of type ‘d’ (if containing floats) or ‘i’ (if containing integers).

Name Description Units Data type aonames atomic orbital names list of strings aooverlaps atomic orbital overlap matrix array of rank 2 atombasis indices of atomic orbitals on each atom list of lists atomcharges atomic partial charges dict of arrays of rank 1 atomcoords atom coordinates angstroms array of rank 3 atommasses atom masses daltons array of rank 1 atomnos atomic numbers array of rank 1 atomspins atomic spin densities dict of arrays of rank 1 charge net charge of the system integer ccenergies molecular energies with Coupled-Cluster corrections eV array of rank 2 coreelectrons number of core electrons in atom pseudopotentials array of rank 1 enthalpy sum of electronic and thermal enthalpies hartree/particle float entropy entropy hartree/particle float etenergies energies of electronic transitions 1/cm array of rank 1 etoscs oscillator strengths of electronic transitions array of rank 1 etrotats rotatory strengths of electronic transitions ?? array of rank 1 etsecs singly-excited configurations for electronic transitions list of lists etsyms symmetries of electronic transitions list of string freeenergy sum of electronic and thermal free energies hartree/particle float fonames fragment orbital names list of strings fooverlaps fragment orbital overlap matrix array of rank 2 fragnames names of fragments list of strings frags indices of atoms in a fragment list of lists gbasis coefficients and exponents of Gaussian basis functions PyQuante format geotargets targets for convergence of geometry optimization array of rank 1 geovalues current values for convergence of geometry optmization array of rank 1 grads current values of forces (gradients) in geometry optimization array of rank 3 hessian elements of the force constant matrix array of rank 1 homos molecular orbital indices of HOMO(s) array of rank 1 metadata various metadata about the package and computation dict mocoeffs molecular orbital coefficients list of arrays of rank 2 moenergies molecular orbital energies eV list of arrays of rank 1 moments molecular multipole moments a.u. list of arrays[] mosyms orbital symmetries list of lists mpenergies molecular electronic energies with Møller-Plesset corrections eV array of rank 2 mult multiplicity of the system integer natom number of atoms integer nbasis number of basis functions integer nmo number of molecular orbitals integer nocoeffs natural orbital coefficients array of rank 2 nooccnos natural orbital occupation numbers array of rank 1 optdone flags whether an optimization has converged Boolean optstatus optimization status for each set of atomic coordinates array of rank 1 polarizabilities (dipole) polarizabilities, static or dynamic list of arrays of rank 2 scancoords geometries of each scan step angstroms array of rank 3 scanenergies energies of potential energy surface list scannames names of varaibles scanned list of strings scanparm values of parameters in potential energy surface list of tuples scfenergies molecular electronic energies after SCF (Hartree-Fock, DFT) eV array of rank 1 scftargets targets for convergence of the SCF array of rank 2 scfvalues current values for convergence of the SCF list of arrays of rank 2 temperature temperature used for Thermochemistry kelvin float time time in molecular dynamics and other trajectories fs array of rank 1 vibanharms vibrational anharmonicity constants 1/cm array of rank 2 vibdisps cartesian displacement vectors delta angstrom array of rank 3 vibfreqs vibrational frequencies 1/cm array of rank 1 vibirs IR intensities km/mol array of rank 1 vibramans Raman intensities A^4/Da array of rank 1 vibsyms symmetries of vibrations list of strings

## Details of current implementation¶

**N/A** = not applicable, **N/P** = applicable, but not possible, **T/D** = to do

attributes | ADF | DALTON | GAMESS | GAMESSUK | Gaussian | Jaguar | Molpro | NWChem | ORCA | Psi | QChem |
---|---|---|---|---|---|---|---|---|---|---|---|

aonames | N/A | T/D | √ | √ | √ | √ | √ | √ | √ | T/D | √ |

aooverlaps | √ | T/D | √ | √ | √ | √ | √ | √ | √ | N/P | N/P |

atombasis | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

atomcharges | √ | T/D | √ | √ | √ | √ | √ | √ | √ | √ | √ |

atomcoords | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

atommasses | √ | √ | √ | T/D | √ | T/D | T/D | T/D | T/D | √ | √ |

atomnos | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

atomspins | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | √ | T/D | √ |

ccenergies | N/A | √ | √ | T/D | √ | T/D | √ | √ | T/D | √ | √ |

charge | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

coreelectrons | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

enthalpy | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | T/D | T/D | √ |

entropy | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | √ |

etenergies | √ | √ | √ | T/D | √ | √ | T/D | T/D | √ | T/D | √ |

etoscs | √ | T/D | √ | T/D | √ | √ | T/D | T/D | √ | T/D | √ |

etrotats | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | T/D | T/D | T/D |

etsecs | √ | √ | √ | T/D | √ | √ | T/D | T/D | √ | T/D | √ |

etsyms | √ | √ | √ | T/D | √ | √ | T/D | T/D | √ | T/D | √ |

fonames | √ | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A |

fooverlaps | √ | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A |

fragnames | √ | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A |

frags | √ | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A | N/A |

freeenergy | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | √ |

gbasis | T/D | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

geotargets | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

geovalues | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

grads | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | T/D | T/D | √ |

hessian | T/D | T/D | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | √ |

homos | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

metadata | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

mocoeffs | √ | T/D | √ | √ | √ | √ | √ | √ | √ | √ | √ |

moenergies | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

moments | √ | √ | √ | √ | √ | T/D | √ | √ | √ | √ | √ |

mosyms | √ | √ | √ | √ | √ | √ | T/D | √ | T/D | √ | √ |

mpenergies | N/A | √ | √ | √ | √ | √ | √ | √ | T/D | √ | √ |

mult | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

natom | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

nbasis | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

nmo | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

nocoeffs | T/D | T/D | √ | T/D | √ | T/D | T/D | T/D | T/D | T/D | T/D |

nooccnos | T/D | T/D | √ | √ | √ | T/D | T/D | T/D | T/D | T/D | T/D |

optdone | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

optstatus | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | T/D | √ | T/D |

polarizabilities | T/D | √ | √ | T/D | √ | T/D | √ | √ | √ | T/D | √ |

scancoords | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

scanenergies | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

scannames | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

scanparm | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

scfenergies | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

scftargets | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

scfvalues | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ | √ |

temperature | T/D | T/D | T/D | T/D | √ | T/D | T/D | T/D | T/D | T/D | √ |

time | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

vibanharms | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D | T/D |

vibdisps | √ | √ | √ | √ | √ | √ | √ | T/D | √ | √ | √ |

vibfreqs | √ | √ | √ | √ | √ | √ | √ | T/D | √ | √ | √ |

vibirs | √ | √ | √ | √ | √ | √ | √ | T/D | √ | N/P | √ |

vibramans | T/D | √ | √ | √ | √ | T/D | T/D | T/D | √ | T/D | √ |

vibsyms | T/D | √ | T/D | T/D | √ | √ | √ | T/D | T/D | √ | T/D |