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 1.6.3), 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 Note that the information on this page may be outdated.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).

Couldn’t find cython becke routine

Details of current implementation

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

Couldn’t find cython becke routine =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== attributes ADF DALTON GAMESS GAMESSUK Gaussian Jaguar Molpro Molcas MOPAC NWChem ORCA Psi4 QChem Turbomole =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== aonames N/A T/D √ √ √ √ √ √ T/D √ √ T/D √ T/D aooverlaps √ T/D √ √ √ √ √ T/D T/D √ √ T/D N/P T/D atombasis √ √ √ √ √ √ √ T/D T/D √ √ √ √ T/D atomcharges √ T/D √ √ √ √ √ √ T/D √ √ √ √ T/D atomcoords √ √ √ √ √ √ √ √ √ √ √ √ √ √ atommasses √ √ √ T/D √ T/D 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 √ T/D √ T/D ccenergies N/A √ √ T/D √ T/D √ √ T/D √ √ √ √ √ charge √ √ √ √ √ √ √ √ √ √ √ √ √ T/D coreelectrons √ √ √ √ √ √ √ √ √ √ √ √ √ √ `dispersionenergies`_T/D √ √ T/D √ T/D T/D T/D T/D √ √ √ √ T/D `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 etdips T/D T/D T/D 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 T/D √ T/D √ T/D etmagdips T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D etoscs √ √ √ T/D √ √ T/D 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 N/P T/D etsecs √ √ √ T/D √ √ T/D T/D T/D T/D √ T/D √ T/D etsyms √ √ √ T/D √ √ T/D T/D T/D T/D √ T/D √ T/D etveldips T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D fonames √ N/A N/A N/A N/A N/A N/A T/D T/D N/A N/A T/D N/A T/D fooverlaps √ N/A N/A N/A N/A N/A N/A T/D T/D N/A N/A T/D N/A T/D fragnames √ N/A N/A N/A N/A N/A N/A T/D T/D N/A N/A T/D N/A T/D frags √ N/A N/A N/A N/A N/A N/A T/D T/D N/A N/A T/D N/A T/D freeenergy T/D T/D √ T/D √ T/D T/D √ T/D T/D √ T/D √ T/D gbasis T/D √ √ √ √ √ √ √ T/D √ √ √ √ T/D geotargets √ √ √ √ √ √ √ √ T/D √ √ √ √ T/D geovalues √ √ √ √ √ √ √ √ T/D √ √ √ √ T/D grads 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 T/D T/D √ T/D homos √ √ √ √ √ √ √ √ T/D √ √ √ √ T/D metadata √ √ √ √ √ √ √ √ √ √ √ √ √ √ mocoeffs √ T/D √ √ √ √ √ √ T/D √ √ √ √ √ moenergies √ √ √ √ √ √ √ √ √ √ √ √ √ √ moments √ √ √ √ √ T/D √ T/D T/D √ √ √ √ T/D mosyms √ √ √ √ √ √ T/D T/D T/D √ T/D √ √ T/D mpenergies N/A √ √ √ √ √ √ √ T/D √ √ √ √ √ mult √ √ √ √ √ √ √ T/D √ √ √ √ √ T/D natom √ √ √ √ √ √ √ √ √ √ √ √ √ √ nbasis √ √ √ √ √ √ √ √ T/D √ √ √ √ √ nmo √ √ √ √ √ √ √ √ T/D √ √ √ √ √ nocoeffs T/D T/D √ T/D √ 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 T/D T/D T/D nsocoeffs T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D nsooccnos T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D optdone √ √ √ √ √ √ √ √ T/D √ √ √ √ T/D optstatus T/D T/D T/D 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 T/D √ √ T/D √ T/D pressure T/D T/D √ T/D √ T/D T/D √ 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 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 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 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 T/D T/D scfenergies √ √ √ √ √ √ √ √ √ √ √ √ √ √ scftargets √ √ √ √ √ √ √ √ T/D √ √ √ √ √ scfvalues √ √ √ √ √ √ √ √ T/D √ √ √ √ √ 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 transprop T/D T/D 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 T/D T/D T/D vibdisps √ √ √ √ √ √ √ √ T/D T/D √ √ √ √ vibfconsts T/D T/D T/D T/D √ √ T/D T/D T/D T/D T/D √ √ T/D vibfreqs √ √ √ √ √ √ √ √ T/D T/D √ √ √ √ vibirs √ √ √ √ √ √ √ √ T/D T/D √ T/D √ √ vibramans T/D √ √ √ √ T/D T/D T/D T/D T/D √ T/D √ T/D vibrmasses T/D T/D √ T/D √ √ T/D √ T/D T/D T/D √ √ √ vibsyms T/D √ T/D T/D √ √ √ T/D T/D T/D T/D √ T/D √ zpve T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== =================== ===================