Parsed data (version 1.8)

This is a list of all the data parsed by the current official release of cclib (namely version 1.8). For the same list for the development version, see development parsed data. For details and miscellaneous notes on these attributes, see the data notes page.

Description of parsed data

Click the attribute name in the table below to go 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

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

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

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

The autogenerated table below details which attributes are supported by which parsers based on unit tests. Note that only actively maintained parsers are listed here, although legacy parsers are still testing with old data as regressions. To see the full list of parsers, see the summary page.

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

Couldn’t find cython becke routine ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== attributes ADF DALTON FChk GAMESS GAMESSDAT GAMESSUK Gaussian Jaguar Molpro Molcas MOPAC NWChem ORCA Psi4 QChem Turbomole ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== aonames N/A T/D √ √ T/D √ √ √ √ √ T/D √ √ T/D √ T/D aooverlaps √ T/D √ √ T/D √ √ √ √ T/D T/D √ √ N/P N/P T/D atombasis √ √ √ √ √ √ √ √ √ T/D T/D √ √ √ √ T/D atomcharges √ T/D √ √ T/D √ √ √ √ √ T/D √ √ √ √ T/D atomcoords √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ atommasses √ √ √ √ √ 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 √ T/D √ T/D ccenergies N/A √ T/D √ T/D 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 T/D √ √ √ √ T/D enthalpy T/D T/D 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 √ √ 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 √ √ 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 N/P √ 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 √ √ 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 fonames √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D N/A N/A N/A N/A T/D fooverlaps √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D N/A N/A N/A N/A T/D fragnames √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D N/A N/A N/A N/A T/D frags √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D N/A N/A N/A N/A T/D freeenergy T/D T/D 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 geotargets √ √ T/D √ T/D √ √ √ √ √ T/D √ √ √ √ √ geovalues √ √ T/D √ T/D √ √ √ √ √ T/D √ √ √ √ √ grads 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 homos √ √ √ √ √ √ √ √ √ √ T/D √ √ √ √ √ metadata √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ mocoeffs √ T/D √ √ √ √ √ √ √ √ T/D √ √ √ √ √ moenergies √ √ √ √ T/D √ √ √ √ √ √ √ √ √ √ √ 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 √ T/D √ √ √ √ √ T/D √ √ √ √ √ mult √ √ √ √ T/D √ √ √ √ T/D √ √ √ √ √ √ natom √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ nbasis √ √ √ √ √ √ √ √ √ √ T/D √ √ √ √ √ nmo √ √ √ √ √ √ √ √ √ √ 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 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 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 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 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 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 optdone √ √ 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 √ polarizabilities 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 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 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 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 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 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 scfenergies √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ scftargets √ √ T/D √ T/D √ √ √ √ √ T/D √ √ √ √ √ scfvalues √ √ T/D √ T/D √ √ √ √ √ T/D √ √ √ √ √ temperature √ 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 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 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 vibdisps √ √ √ √ T/D √ √ √ √ √ T/D √ √ √ √ √ vibfconsts T/D T/D √ T/D T/D T/D √ √ T/D T/D T/D N/P T/D √ √ T/D vibfreqs √ √ √ √ T/D √ √ √ √ √ T/D √ √ √ √ √ vibirs √ √ √ √ T/D √ √ √ √ √ T/D √ √ √ √ √ vibramans 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 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 √ zpve √ √ T/D √ T/D √ √ √ √ √ T/D √ √ √ √ √ ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== ===================== =====================