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 1.6.1), 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 Note that the information on this page may be outdated.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

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

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

temperature used for Thermochemistry

atm

float

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

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

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

Molcas

MOPAC

NWChem

ORCA

Psi4

QChem

Turbomole

aonames

N/A

T/D

T/D

T/D

T/D

aooverlaps

T/D

T/D

T/D

T/D

N/P

T/D

atombasis

T/D

T/D

T/D

atomcharges

T/D

T/D

T/D

atomcoords

atommasses

T/D

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

ccenergies

N/A

T/D

T/D

T/D

T/D

charge

T/D

coreelectrons

enthalpy

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

T/D

etenergies

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

etrotats

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

etsyms

T/D

T/D

T/D

T/D

T/D

T/D

T/D

fonames

N/A

N/A

N/A

N/A

N/A

N/A

T/D

T/D

N/A

N/A

T/D

N/A

T/D

fooverlaps

N/A

N/A

N/A

N/A

N/A

N/A

T/D

T/D

N/A

N/A

T/D

N/A

T/D

fragnames

N/A

N/A

N/A

N/A

N/A

N/A

T/D

T/D

N/A

N/A

T/D

N/A

T/D

frags

N/A

N/A

N/A

N/A

N/A

N/A

T/D

T/D

N/A

N/A

T/D

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

gbasis

T/D

T/D

T/D

geotargets

T/D

T/D

geovalues

T/D

T/D

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

T/D

T/D

T/D

homos

T/D

T/D

metadata

mocoeffs

T/D

T/D

moenergies

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

mult

T/D

T/D

natom

nbasis

T/D

nmo

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

nooccnos

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

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

optdone

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

polarizabilities

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

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

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

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

scfvalues

T/D

temperature

T/D

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

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

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

vibdisps

T/D

T/D

vibfreqs

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

vibsyms

T/D

T/D

T/D

T/D

T/D

T/D

T/D

T/D