rdmc.external.inpwriter.gaussian#

A module contains functions to write Gaussian input files.

rdmc.external.inpwriter.gaussian.write_gaussian_config(memory: float | int, nprocs: int, scheme: str, extra_sys_settings: str = '', title: str = 'title', **kwargs) → str#

Write the configuration section of Gaussian input file. This is useful when a calculation program only needs the configuration section.

Parameters:

memory (float or int) – The memory to be used in GB.
nprocs (int) – The number of processors to be used.
scheme (str) – The scheme to be used.
extra_sys_settings (str, optional) – Extra system settings. Defaults to ''.
title (str, optional) – The title of the calculation. Defaults to 'title'.

Returns:

str – The configuration section of Gaussian input file.

rdmc.external.inpwriter.gaussian.write_gaussian_freq(mol, conf_id: int = 0, charge: int | None = None, mult: int | None = None, memory: float | int = 1, nprocs: int = 1, method: str = 'gfn2-xtb', scf_level: str = 'tight', nosymm: bool = False, **kwargs) → str#

Write the input file for Gaussian 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 (float or 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 "gfn2-xtb".
scf_level (str, optional) – The SCF level. Defaults to "tight".
nosymm (bool, optional) – Whether to use nosymm. Defaults to False.

Returns:

str – The input file for Gaussian frequency calculation.

rdmc.external.inpwriter.gaussian.write_gaussian_gsm(method: str = 'gfn2-xtb', memory: float | int = 1, nprocs: int = 1, extra_sys_settings: str = '', title: str = 'title') → str#

Write the computation setup section of the input file for GSM calculation using Gaussian.

Parameters:

method (str, optional) – The method to be used. Defaults to "GFN2-xTB".
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.
extra_sys_settings (str, optional) – Extra system settings. Defaults to ''.

Returns:

str – The computation setup section of the input file for GSM calculation using Gaussian.

rdmc.external.inpwriter.gaussian.write_gaussian_inp(memory: float | int, nprocs: int, scheme: str, charge: int, mult: int, coord: str = '', extra_sys_settings: str = '', title: str = 'title', extra: str = '', **kwargs) → str#

Write the base structure of Gaussian input file.

Parameters:

memory (float or int) – The memory to be used in GB.
nprocs (int) – The number of processors to be used.
scheme (str) – The scheme to be used.
charge (int) – The charge of the molecule.
mult (int) – The multiplicity of the molecule.
coord (str, optional) – The coordinates of the molecule. Defaults to ''.
extra_sys_settings (str, optional) – Extra system settings. Defaults to ''.
title (str, optional) – The title of the calculation. Defaults to 'title'.
extra (str, optional) – Extra settings. Defaults to ''.

Returns:

str – The Gaussian input file.

rdmc.external.inpwriter.gaussian.write_gaussian_irc(mol, conf_id: int = 0, charge: int | None = None, mult: int | None = None, memory: float | int = 1, nprocs: int = 1, method: str = 'gfn2-xtb', direction: str = 'forward', max_iter: int = 20, max_points: int = 100, step_size: float = 7, algorithm: str = 'hpc', coord_type: str = 'massweighted', hess: str | None = None, irc_level: str = 'tight', scf_level: str = 'tight', nosymm: bool = False, **kwargs) → str#

Write the input file for Gaussian 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 (float or 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 "gfn2-xtb".
direction (str, optional) – The direction of the IRC. Defaults to "forward". other options: "backward".
max_iter (int, optional) – The maximum number of IRC steps. Defaults to 20, same as Gaussian’s default.
max_points (int, optional) – The maximum number of IRC points. Defaults to 100.
step_size (float, optional) – The step size of IRC. Defaults to 7. Unit 0.01 bohr.
algorithm (str, optional) – The IRC algorithm. Defaults to "hpc" (g16 and g09 default). Other options: "eulerpc", "lqc", "gs2".
coord_type (str, optional) – The coordinate type. Defaults to "massweighted".
hess (str, optional) – The Hessian calculation method. Defaults to "calcall".
scf_level (str, optional) – The SCF level. Defaults to "tight".
nosymm (bool, optional) – Whether to use nosymm. Defaults to False.

Returns:

str – The input file for Gaussian IRC calculation.

rdmc.external.inpwriter.gaussian.write_gaussian_opt(mol, conf_id: int = 0, ts: bool = False, charge: int | None = None, mult: int | None = None, memory: float | int = 1, nprocs: int = 1, method: str = 'gfn2-xtb', max_iter: int = 100, coord_type: str = '', scf_level: str = 'tight', opt_level: str = 'tight', hess: str | None = None, follow_freq: bool = False, nosymm: bool = False, **kwargs) → str#

Write the input file for Gaussian 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 (float or 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 "gfn2-xtb".
max_iter (int, optional) – The maximum number of iterations. Defaults to 100.
coord_type (str, optional) – The coordinate type. Defaults to "cartesian".
scf_level (str, optional) – The SCF level. Defaults to "tight".
opt_level (str, optional) – The optimization level. Defaults to "tight".
hess (str, optional) – The initial Hessian. Defaults to None.
follow_freq (bool, optional) – Whether to follow a frequency calculation. Defaults to False.
nosymm (bool, optional) – Whether to use nosymm. Defaults to False.

Returns:

str – The input file for Gaussian optimization calculation.