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 1.8.1), 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 Note that the information on this page may be outdated.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
ccenergies	molecular energies with Coupled-Cluster corrections	eV	array of rank 2
charge	net charge of the system		integer
coreelectrons	number of core electrons in atom pseudopotentials		array of rank 1
dispersionenergies	dispersion energy corrections	eV	array of rank 1
enthalpy	sum of electronic and thermal enthalpies	hartree/particle	float
entropy	entropy (float, hartree/		particle*kelvin
etenergies	energies of electronic transitions	1/cm	array of rank 1
etoscs	oscillator strengths of electronic transitions		array of rank 1
etdips	electric transition dipoles of electronic transitions	ebohr	array of rank 2
etveldips	velocity-gauge electric transition dipoles of electronic transitions	ebohr	array of rank 2
etmagdips	magnetic transition dipoles of electronic transitions	ebohr	array of rank 2
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
nmrtensors	Nuclear magnetic resonance chemical shielding tensors		dict of dicts of array of rank 2
nmrcouplingtensors	Nuclear magnetic resonance spin-spin coupling tensors		dict of dicts of array of rank 2
nocoeffs	natural orbital coefficients		array of rank 2
nooccnos	natural orbital occupation numbers		array of rank 1
nsocoeffs	natural spin orbital coefficients		list of array of rank 2
nsooccnos	natural spin orbital occupation numbers		list of array of rank 1
optdone	flags whether an optimization has converged		bool or list of int
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
pressure	pressure used for Thermochemistry	atm	float
rotconsts	rotational constants	GHz	array of rank 2
scancoords	geometries of each scan step	angstroms	array of rank 3
scanenergies	energies of potential energy surface		list
scannames	names of variables 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
transprop	all absorption and emission spectra (dictionary {name:	etoscs	etenergies
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
vibfconsts	force constants of vibrations	mDyne/angstrom	array of rank 1
vibirs	IR intensities	km/mol	array of rank 1
vibramans	Raman activities	A^4/Da	array of rank 1
vibrmasses	reduced masses of vibrations	daltons	array of rank 1
vibsyms	symmetries of vibrations		list of strings
zpve	zero-point vibrational energy correction	hartree/particle	float

Details of current implementation

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

attributes	ADF	DALTON	FChk	GAMESS	GAMESSDAT	GAMESSUK	Gaussian	Jaguar	Molpro	Molcas	MOPAC	NBO	NWChem	ORCA	Psi4	QChem	Turbomole	XTB
aonames	N/A	T/D	√	√	T/D	√	√	√	√	√	T/D	T/D	√	√	T/D	√	T/D	T/D
aooverlaps	√	T/D	√	√	T/D	√	√	√	√	T/D	T/D	T/D	√	√	N/P	N/P	T/D	T/D
atombasis	√	√	√	√	√	√	√	√	√	T/D	T/D	T/D	√	√	√	√	T/D	T/D
atomcharges	√	T/D	√	√	T/D	√	√	√	√	√	T/D	√	√	√	√	√	T/D	√
atomcoords	√	√	√	√	√	√	√	√	√	√	√	T/D	√	√	√	√	√	√
atommasses	√	√	√	√	√	T/D	√	T/D	T/D	T/D	T/D	T/D	√	√	√	√	T/D	T/D
atomnos	√	√	√	√	√	√	√	√	√	√	√	T/D	√	√	√	√	√	√
atomspins	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	T/D
ccenergies	N/A	√	T/D	√	T/D	T/D	√	T/D	√	√	T/D	T/D	√	√	√	√	√	T/D
charge	√	√	√	√	T/D	√	√	√	√	√	√	T/D	√	√	√	√	√	√
coreelectrons	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√
dispersionenergies	T/D	√	T/D	√	T/D	T/D	√	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	√
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	T/D	√	T/D
etenergies	√	√	√	√	T/D	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	T/D	√	T/D
etoscs	√	√	√	√	T/D	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	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	√	√	T/D	√	√	T/D
etsyms	√	√	√	√	T/D	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	T/D	T/D	T/D
fonames	√	N/A	T/D	N/A	T/D	N/A	N/A	N/A	N/A	T/D	T/D	T/D	N/A	N/A	N/A	N/A	T/D	T/D
fooverlaps	√	N/A	T/D	N/A	T/D	N/A	N/A	N/A	N/A	T/D	T/D	T/D	N/A	N/A	N/A	N/A	T/D	T/D
fragnames	√	N/A	T/D	N/A	T/D	N/A	N/A	N/A	N/A	T/D	T/D	T/D	N/A	N/A	N/A	N/A	T/D	T/D
frags	√	N/A	T/D	N/A	T/D	N/A	N/A	N/A	N/A	T/D	T/D	T/D	N/A	N/A	N/A	N/A	T/D	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	√	√	√	√	√	T/D	T/D	√	√	√	√	T/D	T/D
geotargets	√	√	T/D	√	T/D	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
geovalues	√	√	T/D	√	T/D	√	√	√	√	√	T/D	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	T/D	√	√	√	√	√	T/D
moenergies	√	√	√	√	T/D	√	√	√	√	√	√	T/D	√	√	√	√	√	√
moments	√	√	T/D	√	√	√	√	T/D	√	T/D	T/D	T/D	√	√	√	√	√	T/D
mosyms	√	√	T/D	√	T/D	√	√	√	T/D	T/D	T/D	T/D	√	√	√	√	√	T/D
mpenergies	N/A	√	T/D	√	T/D	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
mult	√	√	√	√	T/D	√	√	√	√	T/D	√	T/D	√	√	√	√	√	T/D
natom	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√	√
nbasis	√	√	√	√	√	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
nmo	√	√	√	√	√	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
nmrcouplingtensors	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	T/D	T/D	T/D
nmrtensors	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	T/D	T/D	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	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	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	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	T/D	T/D	T/D	T/D	T/D
optdone	√	√	T/D	√	T/D	√	√	√	√	√	T/D	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	T/D	√	T/D	√	T/D
polarizabilities	T/D	√	√	√	T/D	T/D	√	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
rotconsts	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	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	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	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	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	T/D	T/D	T/D
scfenergies	√	√	√	√	√	√	√	√	√	√	√	T/D	√	√	√	√	√	√
scftargets	√	√	T/D	√	T/D	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
scfvalues	√	√	T/D	√	T/D	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
temperature	√	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	√	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	√	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	T/D	T/D	T/D	T/D
vibdisps	√	√	√	√	T/D	√	√	√	√	√	T/D	T/D	√	√	√	√	√	T/D
vibfconsts	T/D	T/D	√	T/D	T/D	T/D	√	√	T/D	T/D	T/D	T/D	N/P	T/D	√	√	T/D	T/D
vibfreqs	√	√	√	√	T/D	√	√	√	√	√	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	√	T/D	√	T/D	T/D
vibrmasses	T/D	T/D	√	√	T/D	T/D	√	√	T/D	√	T/D	T/D	N/P	T/D	√	√	√	√
vibsyms	T/D	√	T/D	T/D	T/D	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	√	√	√	√	√	√