Psi4 QM Conformer Ensemble

Generate all low-energy conformers of the input molecule. Note that the input has to be a single record, and the primary molecule in the record is assumed to be single-conformer molecule. A large ensemble of potential conformations are generated using Omega, through exhaustive sampling of ring conformatons, torsions, and hydrogens. These Omega conformations are then optimized using Psi4 QM with torsion-constraints at a low level of QM theory, and energies are corrected to a high level of QM theory through a single-point energy calculation. The QMoptimized conformations are then filtered to remove high-strain conformations and any exact duplicates.

Promoted Parameters

  • psi4_energy_field (Field Type: Float) : Energy Field
    Default: Psi4 Energy (kcal/mol)
  • psi4_energy_window (decimal) : Energy window of allowed strain
    Default: 25.0
  • psi4_strain_energy_field (Field Type: Float) : Strain Energy Field
    Default: Strain Energy
  • psi4_gopt_data_out (dataset_out) : Output dataset to write to
  • psi4_spe_method (string) : Method used for calculating property
    Default: HF3c
    Choices: HF3c, PBEh3c, HF, HF-D3, B3LYP, B3LYP-D3BJ, B3LYP-D3MBJ, B2PLYP-D3BJ, M06, M06-2X, M06-L, MN15-D3BJ, MN15-L, PW6B95-D3BJ, CAM-B3LYP, CAM-B3LYP-D3BJ, WB97X, WB97X-D, WB97X-V, PBE, PBE0
  • psi4_spe_basis (string) : Basis set used for calculating property
    Default: “”
    Choices: :green:``, minix, 6-31G*, 6-31+G*, 6-31G**, 6-31+G**, 6-311G**, 6-311+G**, 6-311G(2d,2p), def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ
  • psi4_memory (decimal) : The minimum amount of memory this cube requires in MBs
    Default: 1800 Min: 256.0 Max: 8589934592
  • psi4_nthreads (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • psi4_optimize_energy_field (Field Type: Float) : Energy Field
    Default: Psi4 Energy (kcal/mol)
  • in (data_source) : The dataset(s) to read records from
  • confgen_data_out (dataset_out) : Output dataset to write to
  • failure (dataset_out) : Output dataset to write to
  • psi4_gopt_method (string) : Method used for geometry optimization by Psi4
    Default: HF3c
    Choices: HF3c, PBEh3c, HF, HF-D3, B3LYP, B3LYP-D3BJ, B3LYP-D3MBJ, B2PLYP-D3BJ, M06, M06-2X, M06-L, MN15-D3BJ, MN15-L, PW6B95-D3BJ, CAM-B3LYP, CAM-B3LYP-D3BJ, WB97X, WB97X-D, WB97X-V, PBE, PBE0
  • psi4_gopt_basis (string) : Basis set used for geometry optimization by Psi4
    Default: “”
    Choices: :green:``, minix, 6-31G*, 6-31+G*, 6-31G**, 6-31+G**, 6-311G**, 6-311+G**, 6-311G(2d,2p), def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ
  • psi4_max_gopt_steps (integer) : Maximum number of steps during a single geometry optimization calculation
    Default: 50 Max: 200
  • psi4_gopt_max_retries (integer) : Maximum number of attempts to perform Psi4 calculation
    Default: 5 Max: 10
  • omega_rmsd_threshold (decimal) : RMSD threshold for conformer duplicate removal
    Default: 0.5 Max: 5.0
  • max_frag_confs_keep (integer) : Maximum number of fragment conformations to keep
    Default: 6 Min: 1 Max: 10
  • omega_energy_window (decimal) : Energy window for conformer selection
    Default: 25.0 Max: 10000000000.0
  • conf_index_prefix (string) : Prefix for conformer index number.
    Default: Conformer_