Psi4 QM Property Calculation¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
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
This floe alculates a physical property of input molecules using Psi4. Chose a level of theory for the calculation of 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 On the Split Conformers switch. Properties for split conformers will be merged into their original primary molecule, and the results will be found on the conformer records.
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 multiconformer molecules, switch On to calculate the property for each conformer separately. If turned Off, the property is only calculated on the first conformer for a multiconformer molecule .
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’, ‘WB97M-D3BJ’, ‘B97M-D3BJ’, ‘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): Field to store Psi4 energies.
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): When On, implicit hydrogens are removed from the molecule before the formal charge is calculated. If Off, the cube will fail if the molecule does have implicit hydrogens.
Type: boolean
Default: False
Choices: [True, False]