Psi4 QM Geometry Optimization¶
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 optimizes the 3D geometry of the input molecules using Psi4.
By default this floe assumes you have one conformer per record.
If you would like to geometry optimize all conformers, make sure to turn the
Split Conformer for Optimizations switch to On.
Split conformers will be remerged into their original primary molecule.
The geometry optimization can be performed with or without all torsions constrained.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Dataset (in): The dataset(s) to read records from
Required
Type: data_source
Outputs
Geometry Optimization Output (out): Dataset to store geometry-optimized molecules.
Required
Type: dataset_out
Default: psi4_gopt
Failure Output (failure): Dataset to store records which fail during this floe.
Required
Type: dataset_out
Default: psi4_gopt_failures
Geometry Optimization Options
Constrain Torsions (psi4_constrain_torsions): Choose to constrain torsions around all rotatable bonds (On), otherwise, all degrees of freedom will be optimized (Off).
Required
Type: boolean
Default: False
Choices: [True, False]
Constrain Torsions with Polar Hydrogens (constrain_polar_hydrogens): This parameter only applies if the ‘Constrain torsion’ parameter is also On. Torsions terminating in a polar hydrogen (i.e. hydroxyl groups) will be constrained along with all other rotatable bonds (On). Otherwise (Off), only rotatable bonds with heavy atoms will be constrained.
Type: boolean
Default: False
Choices: [True, False]
Split Conformer for Optimization (split_switch): For multiconformer molecules, switch On to optimize each conformer separately. If Off, only the first conformer will be optimized for a multiconformer molecule.
Required
Type: boolean
Default: False
Choices: [True, False]
Psi4 Calculation Parameters
Psi4 Hamiltonian (Geometry Optimization) (psi4_gopt_method): Method used for Psi4 geometry optimization.
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 (Geometry Optimization) (psi4_gopt_basis): Basis set for Psi4 geometry optimization.
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’, ‘DZVP’, ‘cc-pVDZ’, ‘aug-cc-pVDZ’, ‘cc-pVTZ’, ‘aug-cc-pVTZ’, ‘LanL2DZ’]
Optimization Engine (psi4_engine): Chose an engine for the geometry optimization. Psi4
supports both OptKing and GeomeTRIC.
Type: string
Default: Psi4 OptKing
Choices: [‘Psi4 OptKing’, ‘Psi4 GeomeTRIC’]
Psi4 Memory (psi4_gopt_memory): Memory for Psi4 calculations in MBs.
Type: decimal
Default: 14400
Psi4 #Threads (psi4_gopt_nthreads): Number of CPUs for Psi4 calculations.
Type: integer
Default: 8
Psi4 Advanced Parameter Options
Save Psi4 Log File (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]
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]