exatomic.gaussian.output module

Gaussian Output Editor

Editor classes for various types of Gaussian output files

class exatomic.gaussian.output.GauMeta(name, bases, clsdict)[source]

Bases: TypedMeta

atom: alias of Atom

basis_set: alias of BasisSet

orbital: alias of Orbital

momatrix: alias of MOMatrix

basis_set_order: alias of BasisSetOrder

frame: alias of Frame

excitation: alias of Excitation

frequency: alias of Frequency

overlap: alias of Overlap

multipole: alias of DataFrame

gradient: alias of Gradient

nmr_shielding: alias of NMRShielding

frequency_ext: alias of DataFrame

hessian: alias of DataFrame

elec_dipole: alias of DataFrame

elec_quadrupole: alias of DataFrame

mag_dipole: alias of DataFrame

spec_prop: alias of DataFrame

class exatomic.gaussian.output.Output(*args, **kwargs)[source]

Bases: Editor

parse_atom(orientation=None)[source]

Parse the atom tables.

Parameters:: orientation (str, optional) – Specify which orientation to parse. Will only accept ‘input’ or ‘standard’. Defaults to None (will determine orientation to parse internally).

parse_basis_set()[source]

parse_orbital()[source]

parse_momatrix()[source]: Parses the MO matrix if asked for in the input.

Note

Requires specification of pop(full) or pop(no) or the like.

parse_basis_set_order()[source]

parse_frame()[source]: Create a minimal Frame from the (parsed) Atom object.

parse_excitation()[source]

parse_elec_dipole(length=True)[source]

Parse the electric dipole moment.

Parameters:: length (bool, optional) – Parse the dipoles in the length formalism. Defaults to True.

parse_elec_quadrupole()[source]: Parse the transition velocity quadrupole moment.

parse_mag_dipole()[source]: Parse the magnetic dipole moment.

parse_spec_prop()[source]: Parse the spectral properties.

parse_frequency()[source]

parse_nmr_shielding()[source]

parse_gradient()[source]

parse_overlap()[source]

parse_multipole()[source]

parse_hessian()[source]: Parse the Hessian from the Gaussian stdout. This is printed as a lower triangular matrix. We convert this to a square matrix internally.

property atom

property basis_set

property basis_set_order

property elec_dipole

property elec_quadrupole

property excitation

property frame

property frequency

property frequency_ext

property gradient

property hessian

property mag_dipole

property momatrix

property multipole

property nmr_shielding

property orbital

property overlap

property spec_prop

class exatomic.gaussian.output.Fchk(*args, **kwargs)[source]

Bases: Editor

parse_atom()[source]

parse_basis_set()[source]

parse_basis_set_order()[source]

parse_momatrix()[source]

parse_frequency()[source]: Parses frequency data from FChk file

Note

Requires Freq(SaveNormalModes) in input

parse_gradient()[source]

parse_nmr_shielding()[source]

parse_orbital()[source]

parse_hessian()[source]: Parse the Hessian from the Gaussian stdout. This is printed as a lower triangular matrix. We convert this to a square matrix internally.

property atom

property basis_set

property basis_set_order

property elec_dipole

property elec_quadrupole

property excitation

property frame

property frequency

property frequency_ext

property gradient

property hessian

property mag_dipole

property momatrix

property multipole

property nmr_shielding

property orbital

property overlap

property spec_prop