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 Note that the information on this page may be outdated.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