Psi4 QM Interaction Energy

Description

This floe computes an interaction energy for molecules with multiple components. The interaction energy equals the difference between the energy of the complex and the individual monomers.

For a dimer with molecule A and molecule B, the interaction energy is given as

E (interaction) = E (complex) - E (A) - E (B)

This is true for any number of molecules in the system, so the interaction energy in general is calculated as:

E (interaction) = E (complex) - Sum [ E (component i) ]

This floe assumes that there is one conformer of the primary molecule in each record. If a multiconformer molecule is provided, then the interaction energy will only be computed for the first conformer.

Promoted Parameters

Title in user interface (promoted name)

Inputs

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

  • Required

  • Type: data_source

Outputs

Psi4 Interaction Output (out): Dataset to store computed interaction energies.

  • Required

  • Type: dataset_out

  • Default: psi4_interaction_output

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

  • Required

  • Type: dataset_out

  • Default: psi4_interaction_failures

Psi4 Calculation Parameters

Psi4 Hamiltonian (Single Point Energy) (psi4_prop_method): Method used for single point energy calculations.

  • 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 (Single Point Energy) (psi4_prop_basis): Basis set used for single point energy calculations. 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’, ‘DZVP’, ‘cc-pVDZ’, ‘aug-cc-pVDZ’, ‘cc-pVTZ’, ‘aug-cc-pVTZ’, ‘LanL2DZ’]

Inclue Counterpoise (include_counterpoise): Turn On counterpoise correction in for energy calculations. Should be Off for calculations with HF3c, which has a built in correction.

  • Type: boolean

  • Default: False

  • Choices: [True, False]

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 Parameters

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]

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]