Single Point Energy

Overview

Single Point Energy (SPE) calculations compute the electronic energy of a molecule at a fixed geometry without optimizing the atomic positions. This is fundamental for understanding molecular stability, comparing conformers, and serving as a starting point for other calculations.

Check the Input and Visualizer section for the allowed input types and how to upload the files.

Modules Available

Three modules are currently available for SPE calculations:

  1. DFT - Density Functional Theory (highest accuracy)

  2. GFN2-XTB - Tight-binding semi-empirical method (fast and reasonably accurate)

  3. Hybrid ML model - Fastest and DFT-accurate using machine learning

Hybrid ML Module Input Fields

Upon selecting the Hybrid ML module, following inputs have to be provided:

Charge

Total charge of the molecule (e.g., 0)

Multiplicity

Spin mulitplicity = 2S+1 (e.g., 1 for singlet)

GFN2-XTB Module Input Fields

If the GFN2-XTB module is selected, the following inputs must be provided:

Charge

Total charge of the molecule (e.g., 0)

Multiplicity

Spin multiplicity = 2S+1 (e.g., 1 for singlet)

Include Solvent

Toggle to include solvent effects

Solvent

Select a solvent (e.g., water, ethanol)

DFT Module Input Fields

Upon selecting the DFT module, the following inputs must be provided:

Charge

Total charge of the molecule (e.g., 0)

Multiplicity

Spin multiplicity = 2S+1 (e.g., 1 for singlet)

Basis Set Category

Select the basis set family (e.g., Pople, Dunning)

Basis Set

Select the basis set (e.g., 6-31G, 6-31+Gss)

Exchange Functional

Choose an exchange-correlation functional (e.g., B3LYP)

Add Dispersion Correction

Toggle to enable dispersion correction (e.g., D3BJ)

Add Solvent

Toggle to include solvent effects

Solvent

Select a solvent (e.g., water, ethanol)

Solvent Model

Choose the solvation model (e.g., PCM, SMD)

Dispersion Correction

Choose a dispersion correction model

Number of Orbitals

Specify the number of orbitals (e.g., 5) [This is under development]

Note

We have LDA, PBE, PBE0, M06, B3LYP, CAM-B3LYP and WB97X functionals available right now for the GPU calculations.

Finally, click the Run Calculation button to start the simulation.

Output Details

The following options are available to explore and save the results of your geometry optimization:

Metadata

In the metadata section, you can view all the task details including the total energy.