Psi4 QM Property Calculation

Category Paths

  • Solution-based/Small Molecule Lead-opt/QM Analysis/Internal Energies

  • Task-based/Quantum Mechanics/Energetic Analysis

  • Role-based/Computational Chemist

  • Product-based/Quantum Mechanics/Psi4

Description

Calculate properties of input molecules using Psi4. Chose a level of theory for the calculation one of the following properties:

  • Single-Point Energy

  • Ionization Potential (Vertical)

  • Ionization Potential (Adiabatic)

  • Electron Affinity (Vertical)

  • Electron Affinity (Adiabatic)

  • Single-Point Gradient

  • Dipole Moment

  • HOMO-LUMO Gap

By default this Floe assumes you have one conformer per record. If you would like to calculate the property on all conformers of a multiconformer molecule, make sure to turn the ‘split conformers’ switch to True. Properties for split conformers will be remerged into their original primary molecule and the results will be found on the conformer record.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input Dataset (in): The dataset(s) to read records from

  • Required

  • Type: data_source

Outputs

Psi4 Property Output (out): Dataset to store output records with the calculated property.

  • Required

  • Type: dataset_out

  • Default: psi4_prop_output

Failure Output (failure): Dataset to store records which fail during this Floe.

  • Required

  • Type: dataset_out

  • Default: psi4_prop_failures

Property Parameters

Property (psi4_prop_calculation): Type of Psi4 property calculation

  • Type: string

  • Default: Single-Point Energy

  • Choices: [‘Single-Point Energy’, ‘Ionization Potential (Vertical)’, ‘Ionization Potential (Adiabatic)’, ‘Electron Affinity (Vertical)’, ‘Electron Affinity (Adiabatic)’, ‘Single-Point Gradient’, ‘Dipole Moment’, ‘HOMO-LUMO Gap’]

Split Conformers (split_switch): For multi-conformer molecules, switch on to calculate the property for each conformer separately. If Off, for a multi-conformer molecule the property is only calculated on the first conformer.

  • Required

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Psi4 Calculation Parameters

Psi4 Hamiltonian (psi4_prop_method): Method used for Psi4 property calculation.

  • Type: string

  • 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’, ‘PBE’, ‘PBE0’]

Psi4 Basis Set (psi4_prop_basis): Basis set used for Psi4 property calculation. Default empty basis set (‘’) goes with HF3c which has one built in.

  • Type: string

  • Default:

  • Choices: [‘’, ‘minix’, ‘6-31G’, ‘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’, ‘LanL2DZ’]

Psi4 Memory (psi4_prop_memory): Memory for Psi4 calculations in MBs

  • Type: decimal

  • Default: 14400

Psi4 #Threads (psi4_prop_nthreads): Number of CPUs for Psi4 calculations

  • Type: integer

  • Default: 8

Advanced Settings

Save Psi4 Log Files (store_log_file): The log file generated from Psi4 is saved. It will be available as a Floe Report when the Floe is complete.

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Energy Field (energy_field): Energy Field

  • Type: field_parameter::float

  • Default: Psi4 Energy (kcal/mol)

Report name for log files (qm_log_report_name): Floe Report to store QM Log files. This report is only created if the calculation log files were stored.

  • Type: string

  • Default: Psi4 Log File Report

Remove Implicit Hydrogens (remove_implicit_hydrogens): If True, implicit hydrogens are removed from the molecule before the formal charge is calculated. If false, the Cube will fail if the molecule does have implicit hydrogens.

  • Type: boolean

  • Default: False

  • Choices: [True, False]