The user defines the molecule and the calculation type via a structured text file.
What (e.g., organic molecules, transition metal complexes, polymers) are you planning to model?
| Feature/Aspect | Gaussian 09 | Gaussian 16 | | :--- | :--- | :--- | | | Fine | UltraFine (more accurate) | | Two-Electron Integral Accuracy | Standard | Tighter (more accurate) | | SCF Convergence | Standard (SCF=QC) | Full accuracy (SCF=Tight) | | New Methods & Basis Sets | Fewer | Significantly more | | Overall Performance | Baseline | Faster due to algorithms and CPU instruction use |
-M- 4096MB -P- 8 -#- MaxDisk=40GB
For density functional theory (DFT) calculations on medium‑to‑large systems, performance improves up to 8–12 cores. Beyond approximately 10 cores, further gains may plateau or even reverse.
Features composite methods like CBS-QB3, G3, and G4, which combine multiple calculations to predict thermochemical data (such as heats of formation) with chemical accuracy.
: Evaluates radical stability and bond cleavage pathways. 3. Spectroscopic and Optical Properties
The user defines the molecule and the calculation type via a structured text file.
What (e.g., organic molecules, transition metal complexes, polymers) are you planning to model? gaussian 16w
| Feature/Aspect | Gaussian 09 | Gaussian 16 | | :--- | :--- | :--- | | | Fine | UltraFine (more accurate) | | Two-Electron Integral Accuracy | Standard | Tighter (more accurate) | | SCF Convergence | Standard (SCF=QC) | Full accuracy (SCF=Tight) | | New Methods & Basis Sets | Fewer | Significantly more | | Overall Performance | Baseline | Faster due to algorithms and CPU instruction use | The user defines the molecule and the calculation
-M- 4096MB -P- 8 -#- MaxDisk=40GB
For density functional theory (DFT) calculations on medium‑to‑large systems, performance improves up to 8–12 cores. Beyond approximately 10 cores, further gains may plateau or even reverse. Beyond approximately 10 cores, further gains may plateau
Features composite methods like CBS-QB3, G3, and G4, which combine multiple calculations to predict thermochemical data (such as heats of formation) with chemical accuracy.
: Evaluates radical stability and bond cleavage pathways. 3. Spectroscopic and Optical Properties
