Parsed data

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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 A4 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

Current implementation of parsers
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 }
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