Promethium Tutorials
Run a 650 atom Single Point ωB97/def2-TZVPP DFT
Step 1
After you log into your Promethium account, go to the top navigation bar, click on "Workflows" -> "Single Point Calculation".
Step 2
On the Single Point Calculation page:
- Add Name for job, e.g. “5xek – 650 atom DFT”.
- Download an example file (5xek.xyz).
- Drag & drop 5xek.xyz file into the "Molecule Files" section in the app.
- Molecular System -> Set Charge: "-6".
- Molecular System -> Set Multiplicity: "1".
Step 3
In "Environment" section:
- Check “Implicit Solvation” to ON, and keep Water default for PCM.
Step 4
Set level of theory to ωB97/def2-TZVPP:
- Level of Theory -> Electronic Structure Method: "ωB97".
- Level of Theory -> Basis Set to: "def2-TZVPP".
Step 5
Set parameters for jobs over 100 atoms to:
- Parameters -> JK Builder: NumericalJKBuilder.
- Parameters -> JK Builder: PME Cutoff: 1e-10
- Parameters -> JK Builder: PME Cutoff for Short-Range Correction: 1e-10
- Advanced -> XC Grid Scheme: SG0.
Step 6
On bottom right, click "Review" and subsequently "Submit".
Expected runtime ~4 hrs.
Reference - Example Review Page
