ORCA¶
Settings¶
The input.main
branch of the Settings
class corresponds to the lines starting with the special character !
in the ORCA input.
See the orcalibrary and the manual for details.
The input.molecule
branch can be used to manually set the coordinate input line (e.g. to use an external file), it overwrites
any existing molecule of the ORCAJob
. If not set, the molecule of the ORCAJob
will be parsed using the xyz
option of ORCA.
An end keyword is mandatory for only a subset of sections. For instance the following orca input shows the keywords methods and basis use of end:
job = ORCAJob(molecule=Molecule(<Path/to/molecule>), copy="input.xyz")
job.settings.input.main = "UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4"
job.settings.input.maxcore = "2000"
job.settings.input.method.SpecialGridAtoms = 26
job.settings.input.method.SpecialGridIntAcc = 7
job.settings.input.basis.NewGTO._end = '26 "CP(PPP)"'
job.settings.input.basis.NewAuxGTO = '26 "TZV/J" end'
job.settings.input.molecule = "xyzfile +2 1 input.xyz" #overwrites the molecule given above
The input generated during the execution of the ORCA job is similar to:
! UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4
%maxcore 2000
%method SpecialGridAtoms 26
SpecialGridIntAcc 7
end
%basis NewGTO 26 "CP(PPP)" end
NewAuxGTO 26 "TZV/J" end
end
* xyzfile +2 1 input.xyz
Additional input files (molecules, restart files, …) can be automatically copied to the jobs rundir by passing them to the
ORCAJob
initialization under copy
(string or list). To reduce disk usage, symlinks can be used if the filesystem permits.
Loading jobs¶
Calculations done without PLAMS can be loaded using the load_external()
functionality. The ORCAResults
class does not
support reading input files into Settings
objects.
API¶
-
class
ORCAJob
(copy=None, copy_symlink=False)[source]¶ A class representing a single computational job with ORCA.
In addition to the arguments of
SingleJob
,ORCAJob
takes acopy_files
argument.copy_files
can be a list or string, containing paths to files to be copied to the jobs directory. This might e.g. be a molecule, restart files etc. By settingcopy_symlink
, the files are not copied, but symlinked with relative links. The same things can be passed using thesettings
instance of the job, i.e.self.settings.copy_files
andself.settings.copy_symlink
. The former overwrites the latter.-
_result_type
¶
-
__init__
(copy_files=None, copy_symlink=False, **kwargs)[source]¶ Initialize self. See help(type(self)) for accurate signature.
-
-
class
ORCAResults
[source]¶ A class for ORCA results.
-
get_scf_iterations
(index=- 1)[source]¶ Returns Number of SCF Iterations from the Output File.
Set
index
to choose the n-th occurence, e.g. to choose an certain step. Also supports slices. Defaults to the last occurence.
-
get_energy
(index=- 1, unit='a.u.')[source]¶ Returns ‘FINAL SINGLE POINT ENERGY:’ from the output file.
Set
index
to choose the n-th occurence of the total energy in the output, e.g. to choose an certain step. Also supports slices. Defaults to the last occurence.
-
get_dispersion
(index=- 1, unit='a.u.')[source]¶ Returns ‘Dispersion correction’ from the output file.
Set
index
to choose the n-th occurence of the dispersion energy in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_zpe
(index=- 1, unit='a.u.')[source]¶ Returns ‘Non-thermal (ZPE) correction’ from the output file.
Set
index
to choose the n-th occurence of the ZPE in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_inner_energy
(index=- 1, unit='a.u.')[source]¶ Returns ‘Total thermal energy’ from the output file.
Set
index
to choose the n-th occurence of the inner energy in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_enthalpy
(index=- 1, unit='a.u.')[source]¶ Returns ‘Total Enthalpy’ from the output file.
Set
index
to choose the n-th occurence of the enthalpy in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_entropy
(index=- 1, unit='a.u.')[source]¶ Returns ‘Final entropy term’ from the output file.
Set
index
to choose the n-th occurence of the entropy in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_gibbs_free_energy
(index=- 1, unit='a.u.')[source]¶ Returns ‘Final Gibbs free energy’ from the output file.
Set
index
to choose the n-th occurence of the Gibbs free energy in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_electrons
(index=- 1, spin_resolved=False)[source]¶ Get Electron count from Output.
Set
spins
toTrue
to get a tuple of alpha and beta electrons instead of totals. Setindex
to choose the n-th occurcence in the output, e.g. to choose a certain step. Also supports slices. Defaults to the last occurence.
-
get_gradients
(match=0, energy_unit='a.u.', dist_unit='bohr')[source]¶ Returns list of ndarrays with forces from the output (there the unit is a.u./bohr).
match
is passed toget_output_chunk()
, defaults to 0.
-
get_dipole_vector
(index=- 1, unit='a.u.')[source]¶ Get the Dipole Vector Returns the dipole vector, expressed in unit.
-
get_dipole
(**kwargs)[source]¶ Get Hirshfeld Analysis from Output
Uses
get_dipole_vector()
to calculate the total dipole. All options are passed on.
-
get_atomic_charges
(method='mulliken', match=0)[source]¶ Get Atomic Charges from Output
- Parameters
method – Can be any one that is available in the output, e.g. mulliken or loewdin.
match – Select occurence in the output to use. E.g. when running multiple structures at once. Is passed to
get_output_chunk()
, defaults to 0.
-
get_hirshfeld
(return_spin=False, match=0, skip=5)[source]¶ Get Hirshfeld Analysis from Output
- Parameters
return_spin – Return a tuple of (charge, spin) instead of just charge.
match – Select occurence in the output to use. E.g. when running multiple structures at once. Is passed to
get_output_chunk()
, defaults to 0.skip – Number of lines after the keyword in the outputfile to be skipped. Don’t touch if you don’t have trouble with your ORCA versions output.
-
get_orbital_energies
(unit='a.u.', return_occupancy=False, match=0)[source]¶ Returns Orbital Energies.
- Parameters
return_occupancy – Set to True to recieve a tuple (Energy, Occupation) for each MO.
match – Select occurence in the output to use. E.g. when running multiple structures at once. Is passed to
get_output_chunk()
, defaults to 0.
-