Psi4 QM Property Calculation

Calculate properties of input molecules using Psi4. The primary molecule in each record is assumed to be a single-conformer molecule and if not the property is only calculated for the first conformer of the molecule.

Promoted Parameters

  • in (data_source) : The dataset(s) to read records from
  • out (dataset_out) : Output dataset to write to
  • psi4_prop_calculation (string) : Type of Psi4 property calculation
    Default: Single-Point Energy
    Choices: Single-Point Energy, Ionization Potential (Vertical), Ionization Potential (Adiabatic), Electron Affinity (Vertical), Electron Affinity (Adiabatic), Single-Point Gradient, Hessian, Vibrational Analysis
  • psi4_prop_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_prop_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_prop_memory (decimal) : The minimum amount of memory this cube requires in MBs
    Default: 1800 Min: 256.0 Max: 8589934592
  • psi4_prop_nthreads (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • failure (dataset_out) : Output dataset to write to