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 a copy_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 setting copy_symlink, the files are not copied, but symlinked with relative links. The same things can be passed using the settings instance of the job, i.e. self.settings.copy_files and self.settings.copy_symlink. The former overwrites the latter.

_result_type¶

alias of ORCAResults

__init__(copy_files=None, copy_symlink=False, **kwargs)[source]¶

_get_ready()[source]¶

Copy files to execution dir if self.copy_files is set.

get_input()[source]¶

Transform all contents of input branch of settings into string with blocks, subblocks, keys and values.

print_molecule()[source]¶

Print a molecule in the ORCA format using the xyz notation.

get_runscript()[source]¶

Returned runscript is just one line: orca myinput.inp

check()[source]¶

Look for the normal termination signal in the output.

class ORCAResults[source]¶

A class for ORCA results.

get_runtime()[source]¶

Return runtime in seconds from output.

get_timings()[source]¶

Return timings section as dictionary. Units are seconds.

check()[source]¶

Returns true if ORCA TERMINATED NORMALLY is in the output

check_go_conv()[source]¶

Returns true if THE OPTIMIZATION HAS CONVERGED is in the output

check_scf_conv()[source]¶

Returns true if SCF NOT CONVERGED AFTER is NOT in the output

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 to True to get a tuple of alpha and beta electrons instead of totals. Set index 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 to get_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.