rdmc.external.inpwriter.orca#

A module contains functions to write ORCA input files.

rdmc.external.inpwriter.orca.write_orca_freq(mol, conf_id: int = 0, charge: int | None = None, mult: int | None = None, memory: int = 1, nprocs: int = 1, method: str = 'xtb2', **kwargs)#

Write the input file for ORCA frequency calculation.

Parameters:

mol (RDKitMol) – The molecule to be run.
conf_id (int, optional) – The conformer ID to be run. Defaults to 0.
charge (int, optional) – The charge of the molecule. Defaults to None, to use the charge of mol.
mult (int, optional) – The multiplicity of the molecule. Defaults to None, to use the multiplicity of mol.
memory (int, optional) – The memory to be used in GB. Defaults to 1.
nprocs (int, optional) – The number of processors to be used. Defaults to 1.
method (str, optional) – The method to be used. Defaults to “xtb2”.

Returns:

str – The input file for ORCA frequency calculation.

rdmc.external.inpwriter.orca.write_orca_gsm(method='XTB2', memory=1, nprocs=1)#

rdmc.external.inpwriter.orca.write_orca_irc(mol, conf_id: int = 0, charge: int | None = None, mult: int | None = None, memory: int = 1, nprocs: int = 1, method: str = 'xtb2', direction: str = 'both', max_iter: int = 100, **kwargs)#

Write the input file for ORCA IRC calculation

Parameters:

mol (RDKitMol) – The molecule to be run
conf_id (int, optional) – The conformer ID to be run. Defaults to 0.
charge (int, optional) – The charge of the molecule. Defaults to None, to use the charge of mol.
mult (int, optional) – The multiplicity of the molecule. Defaults to None, to use the multiplicity of mol.
memory (int, optional) – The memory to be used in GB. Defaults to 1.
nprocs (int, optional) – The number of processors to be used. Defaults to 1.
method (str, optional) – The method to be used. Defaults to “xtb2”.
direction (str, optional) – The direction of the IRC. Defaults to “both”. other options: “forward”, “backward”.
max_iter (int, optional) – The maximum number of IRC steps. Defaults to 100.

Returns:

str – The input file for ORCA IRC calculation

rdmc.external.inpwriter.orca.write_orca_opt(mol, conf_id: int = 0, ts: bool = False, charge: int | None = None, mult: int | None = None, memory: int = 1, nprocs: int = 1, method: str = 'xtb2', max_iter: int = 100, coord_type: str = 'redundant', modify_internal: dict | None = None, scf_level: str = 'tight', opt_level: str = 'normal', hess: str | None = None, follow_freq: bool = False, **kwargs) → str#

Write the input file for ORCA optimization calculation.

Parameters:

mol (RDKitMol) – The molecule to be run.
conf_id (int, optional) – The conformer ID to be run. Defaults to 0.
ts (bool, optional) – Whether the molecule is a TS. Defaults to False.
charge (int, optional) – The charge of the molecule. Defaults to None, to use the charge of mol.
mult (int, optional) – The multiplicity of the molecule. Defaults to None, to use the multiplicity of mol.
memory (int, optional) – The memory to be used in GB. Defaults to 1.
nprocs (int, optional) – The number of processors to be used. Defaults to 1.
method (str, optional) – The method to be used. Defaults to “xtb2”.
max_iter (int, optional) – The maximum number of iterations. Defaults to 100.
coord_type (str, optional) – The coordinate type. Defaults to “cartesian”.
modify_internal (dict, optional) – The internal coordinates to be modified. Defaults to None. # todo: implement this
convergence_level (str, optional) – The convergence level. Defaults to “normal”.
hess (dict, optional) – The initial Hessian. Defaults to None.

Returns:

str – The input file for ORCA optimization calculation.