qp.manager.job_scripts.write_qm

qp.manager.job_scripts.write_qm(optimization, coord_file, basis, method, total_charge, multiplicity, guess, pcm_radii_file, constraint_freeze, dielectric, use_charge_embedding, use_implicit_solvent=True)[source]

Generate a TeraChem input file (qmscript.in).

Creates the input file content for TeraChem with the specified calculation parameters. Supports both single-point energy and geometry optimization calculations. PCM implicit solvent and point charge embedding can be enabled independently or together.

Parameters:

  • optimization (bool) – If True, include geometry optimization keywords.

  • coord_file (str) – Name of the XYZ coordinate file.

  • basis (str) – Basis set name (e.g., 'lacvps_ecp').

  • method (str) – DFT functional (e.g., 'wpbeh', 'ub3lyp').

  • total_charge (int) – Total system charge.

  • multiplicity (int) – Spin multiplicity (1 = singlet, 2 = doublet, etc.).

  • guess (str) – Initial guess method (e.g., 'generate').

  • pcm_radii_file (str) – Path to PCM radii file for cavity construction.

  • constraint_freeze (str) – TeraChem constraint block for frozen atoms.

  • dielectric (float) – Dielectric constant for PCM solvent.

  • use_charge_embedding (bool) – If True, include MM point charges from ptchrges.xyz.

  • use_implicit_solvent (bool, optional) – If True, include PCM implicit solvent (COSMO) block. Can be enabled alongside use_charge_embedding for combined QM/MM + implicit solvent calculations. Default is True.

Returns:

Complete TeraChem input file content.

Return type:

str