Gaussian QM Single Point 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/Gaussian


Calculate the single point energy of a molecule (or conformers) using Gaussian. Choose a level of theory for the calculation and the settings for implicit solvent.

This calculation will not generate 3d conformers for the input molecule, only calculates the energy on the input conformer(s).

By default this Floe assumes you have one conformer per record. If you would like to calculate the energy on all conformers of a multi-conformer molecule, make sure to turn the Split Conformers switch to True. Energies computed for split conformers will be merged back into their original primary molecule and the results will be found on the conformer record (must be expanded to view in Spreadsheets).

The default Hardware Requirements should be sufficient for most drug like molecules at the default level of theory, consider changing these settings when running calculations with a larger basis set. The ‘Gaussian SPE Calculator’ cube has metrics enabled which can be monitored during a calculation to verify the settings are sufficient.

At this time, only single point energy calculations can be performed. Options for other properties will be available in the future. If you need to compute another property at this time, see the ‘Gaussian QM Run Input Files’ Floe to run any calculation with a Gaussian input file.

Promoted Parameters

Title in user interface (promoted name)


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

  • Required

  • Type: data_source


Gaussian Output (out): Output dataset to write to

  • Required

  • Type: dataset_out

  • Default: Gaussian_SPE

Failure Output (failure): Output dataset to write to

  • Required

  • Type: dataset_out

  • Default: Gaussian_SPE_Failures

Save Log files (store_log_file): Save output log files for all calculations, they are always saved for failed calculations.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Report name for log files (gau_log_report_name): Gaussian log files for the calculation are saved to a Floe Report. Log files are saved for all failures and optionally saved for successful calculations if the ‘Store Log Files’ above is turned On.

  • Type: string

  • Default: Gaussian Log File Report

Gaussian Calculation Parameters

Split Conformers (split_switch): For multi-conformer molecules, switch on to calculate the property for each conformer

  • Required

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Gaussian Solvent Environment (solvent): Solvent environment used for this Gaussian calculation

  • Type: string

  • Default: Gas Phase

  • Choices: [‘Gas Phase’, ‘Water IEFPCM’, ‘Water CPCM’, ‘Water SMD’, ‘DMSO IEFPCM’, ‘DMSO CPCM’, ‘DMSO SMD’, ‘Octanol IEFPCM’, ‘Octanol CPCM’, ‘Octanol SMD’]

Gaussian Method (method): Method used for this Gaussian calculation

  • Type: string

  • Default: B3LYP - GD3BJ

  • Choices: [‘HF’, ‘B3LYP’, ‘B3LYP - GD3’, ‘B3LYP - GD3BJ’, ‘B2PLYP’, ‘B2PLYPD3’, ‘M06’, ‘M062X’, ‘M06L’, ‘MN15’, ‘MN15L’, ‘PW6B95D3’, ‘CAM-B3LYP’, ‘CAM-B3LYP - GD3’, ‘CAM-B3LYP - GD3BJ’, ‘WB97X’, ‘wB97XD’, ‘LC-wHPBE’, ‘PBE1PBE’, ‘MP2’, ‘PW91PW91’, ‘PM6’]

Gaussian Basis Set (basis): Basis set used for property calculation with Gaussian

  • Type: string

  • Default: 6-31G*

  • Choices: [‘3-21G’, ‘6-31G’, ‘6-31G*’, ‘6-31+G*’, ‘6-31G**’, ‘6-31+G**’, ‘6-311G**’, ‘6-311+G**’, ‘6-311G(2d,2p)’, ‘def2SVP’, ‘def2TZVP’, ‘def2TZVPP’, ‘aug-cc-pvdz’, ‘aug-cc-pvtz’, ‘’]

Hardware Requirements for Gaussian Calculation

Gaussian # Threads (gaussian_nthreads): Number of CPUs for Gaussian calculation.

  • Type: integer

  • Default: 8

Gaussian Memory (gaussian_memory): Memory for Gaussian calculations in MBs.

  • Type: decimal

  • Default: 14400

Gaussian Disk Space (gaussian_disk_space): Temporary disk space (in MB) required for your calculation.

  • Type: decimal

  • Default: 25600

Instance Type (gaussian_instance_type): ADVANCED: This parameter is to specify the specific AWS instance type for the Gaussian calculation to run on. Orion has a scheduler which will automatically find the best instance for the other hardware requirements. You should not specify this parameter unless you are absolutely sure you want to limit instance type. Since Gaussian Calculations are performed on many serial Cubes this parameter is promoted to make sure it is set on all of the copies of the Gaussian calculation Cube.

  • Type: string

Advanced Parameters

Gaussian Energy Field (energy_field): Field created during Floes to store Gaussian Energy

  • Type: field_parameter::float

  • Default: Gaussian Energy (kcal/mol)

Remove Implicit Hydrogens (remove_implicit_hydrogens): If True, implicit hydrogens are removed from the molecule before the formal charge is calculated. This is recommended when a molecule was created from an XYZ file or similar, since bond orders based on coordinates can lead to extra implicit hydrogens If false, the Cube will fail if the molecule does have implicit hydrogens.

  • Type: boolean

  • Default: False

  • Choices: [True, False]