# Parsed data

From cclib

(Redirected from Parsed Data)

This is a list of all the data parsed by the current official release of cclib (version 1.0). For the same list for the development version, see development parsed data.

## Description of parsed data

Click the attribute name in the table below for the 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 Structure |
---|---|---|---|

aonames | atomic orbital names (not available for ADF files) | List of strings | |

aooverlaps | atomic orbital overlap matrix (not available for ADF files) | Array of rank 2 | |

atombasis | indices of atomic orbitals on each atom | List of lists | |

atomcoords | atom coordinates | Å | Array of rank 3 |

atommasses | atom masses | Daltons | Array of rank 1 |

atomnos | atomic numbers | Array of rank 1 | |

charge | net charge of the system | e |
Integer |

ccenergies | molecular energies with Coupled Cluster corrections | eV | Array of rank 1 |

coreelectrons | numbers of core electrons atom pseudopotentials | Array of rank 1 | |

etenergies | energies of electronic transitions | cm^{-1} |
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 strings | |

fonames | fragment orbital names (only for ADF) | List of strings | |

fooverlaps | fragment orbital overlap matrix (only for ADF) | Array of rank 2 | |

fragnames | names of fragments (only for ADF) | List of strings | |

frags | indices of atoms in a fragment (only for ADF) | List of Lists | |

gbasis | coefficients 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 2 | |

hessian | force constant matrix | Array of rank 1 | |

homos | molecular orbital indices of HOMO(s) | Array of rank 1 | |

mocoeffs | molecular orbital coefficients | List of Arrays of rank 2 | |

moenergies | molecular orbital energies | eV | List of Arrays of rank 1 |

mosyms | orbital symmetries | List of Lists | |

mpenergies | molecular electronic energies with Möller-Plesset corrections | eV | Array of rank 2 |

mult | multiplicity of the system | h/2π | Integer |

natom | number of atoms | Integer | |

nbasis | number of basis functions | Integer | |

nmo | number of molecular orbitals | Integer | |

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 | Array of rank 3 | |

temperature | temperature specified for thermochemistry analysis | K | Float |

vibdisps | cartesian displacement vectors | ΔÅ | Array of rank 3 |

vibfreqs | vibrational frequencies | cm^{-1} |
Array of rank 1 |

vibirs | IR intensities | km mol^{-1} |
Array of rank 1 |

vibramans | Raman intensities | A^{4} amu^{-1} |
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

ADF | GAMESS | GAMESS-UK | Gaussian | Jaguar | Molpro | ORCA | |
---|---|---|---|---|---|---|---|

aonames | N/A | √ | √ | √ | √ | √ | √ |

aooverlaps | N/A | √ | √ | √ | √ | √ | √ |

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

atombasis | T/D | √ | √ | √ | √ | √ | T/D |

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

atomnos | √ | √ | √ | √ | √ | √ | √ |

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

charge | √ | √ | √ | √ | √ | √ | √ |

coreelectrons | √ | √ | T/D | √ | T/D | T/D | T/D |

etenergies | √ | √ | N/A | √ | √ | T/D | T/D |

etoscs | √ | √ | N/A | √ | √ | T/D | T/D |

etrotats | √ | T/D(?) | N/A | √ | T/D | T/D | T/D |

etsecs | √ | √ | N/A | √ | √ | T/D | T/D |

etsyms | √ | √ | N/A | √ | √ | T/D(?) | T/D |

fonames | √ | 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 |

fragnames | √ | 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 |

gbasis | N/A | √ | √ | √ | N/P | √ | T/D |

geotargets | √ | √ | √ | √ | √ | T/D(?) | √ |

geovalues | √ | √ | √ | √ | √ | T/D(?) | √ |

grads | N/A | N/A | N/A | √ | N/A | N/A | N/A |

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

homos | √ | √ | √ | √ | √ | √ | √ |

mocoeffs | √ | √ | √ | √ | √ | √ | √ |

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

mosyms | √ | √ | √ | √ | √ | T/D(?) | T/D |

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

mult | √ | √ | √ | √ | √ | √ | √ |

natom | √ | √ | √ | √ | √ | √ | √ |

nbasis | √ | √ | √ | √ | √ | √ | √ |

nmo | √ | √ | √ | √ | √ | √(?) | √ |

scfenergies | √ | √ | √ | √ | √ | √ | T/D |

scftargets | √ | √ | √ | √ | √ | √ | T/D |

scfvalues | √ | √ | √ | √ | √ | T/D(?) | T/D |

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

vibdisps | √ | √ | √ | √ | √ | T/D(?) | T/D |

vibfreqs | √ | √ | √ | √ | √ | √ | √ |

vibirs | √ | √ | √ | √ | √ | √ | √(?) |

vibramans | T/D | √ (PC GAMESS) | √ | √ | N/A | T/D(?) | T/D |

vibsyms | N/A | N/A | N/A | √ | √ | √ | T/D |

ADF | GAMESS | GAMESS-UK | Gaussian | Jaguar | Molpro | ORCA } |