Psi4 QM Geometry Optimization

Optimize 3D geometry of the input molecules using Psi4. The primary molecule in each record is assumed to be a single-conformer molecule and if not only the first conformer is optimized. The Geometry optimization can be performed with or without the torsions constrained.

Promoted Parameters

  • in (data_source) : The dataset(s) to read records from
  • 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_gopt_nthreads (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • psi4_max_gopt_steps (integer) : Maximum number of steps during a single geometry optimization calculation
    Default: 50 Max: 200
  • psi4_gopt_memory (decimal) : The minimum amount of memory this cube requires in MBs
    Default: 1800 Min: 256.0 Max: 8589934592
  • 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_constrain_torsions (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port
    Default: True
  • failure (dataset_out) : Output dataset to write to
  • psi4_gopt_max_retries (integer) : Maximum number of attempts to perform Psi4 calculation
    Default: 5 Max: 10
  • out (dataset_out) : Output dataset to write to