Development parsed data

From cclib

This is a list of all the data parsed by the current development version of cclib. For the same information for the current official release, see parsed data. Note that the information on this page may be outdated.

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
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
grads	current values of forces (gradients) in geometry optimization		Array of rank 3
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		Arrays of rank 2
scfvalues	current values for convergence of the SCF		Arrays of rank 3
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	Turbomole
aonames	N/A	√	√	√	√	√	√	T/D
aooverlaps	N/A	√	√	√	√	√	√	T/D
atomcoords	√	√	√	√	√	√	√	T/D
atombasis	T/D	√	√	√	√	√	T/D	T/D
atomnos	√	√	√	√	√	√	√	T/D
ccenergies	N/A	√	T/D	√	N/A	T/D	T/D	T/D
charge	√	√	√	√	√	√	√	T/D
coreelectrons	√	√	T/D	√	T/D	T/D	T/D	T/D
etenergies	√	√	N/A	√	√	T/D	T/D	T/D
etoscs	√	√	N/A	√	√	T/D	T/D	T/D
etrotats	√	T/D(?)	N/A	√	T/D	T/D	T/D	T/D
etsecs	√	√	N/A	√	√	T/D	T/D	T/D
etsyms	√	√	N/A	√	√	T/D(?)	T/D	T/D
fonames	√	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
fragnames	√	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
gbasis	N/A	√	√	√	N/P	√	T/D	T/D
geotargets	√	√	√	√	√	T/D(?)	√	T/D
geovalues	√	√	√	√	√	T/D(?)	√	T/D
grads	N/A	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	T/D
homos	√	√	√	√	√	√	√	T/D
mocoeffs	√	√	√	√	√	√	√	T/D
moenergies	√	√	√	√	√	√	√	T/D
mosyms	√	√	√	√	√	T/D(?)	T/D	T/D
mpenergies	N/A	√	√	√	√	√	T/D	T/D
mult	√	√	√	√	√	√	√	T/D
natom	√	√	√	√	√	√	√	T/D
nbasis	√	√	√	√	√	√	√	T/D
nmo	√	√	√	√	√	√(?)	√	T/D
scfenergies	√	√	√	√	√	√	T/D	T/D
scftargets	√	√	√	√	√	√	T/D	T/D
scfvalues	√	√	√	√	√	T/D(?)	T/D	T/D
vibdisps	√	√	√	√	√	T/D(?)	T/D	T/D
vibfreqs	√	√	√	√	√	√	√	T/D
vibirs	√	√	√	√	√	√	√(?)	T/D
vibramans	T/D	√ (PC GAMESS)	√	√	N/A	T/D(?)	T/D	T/D
vibsyms	N/A	N/A	N/A	√	√	√	T/D	T/D