Psi4 QM Interaction Energy

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

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 systems so 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 multi-conformer 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) to read records from

  • 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’, ‘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’, ‘cc-pVDZ’, ‘aug-cc-pVDZ’, ‘cc-pVTZ’, ‘aug-cc-pVTZ’, ‘LanL2DZ’]

include_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): 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]