Input Files¶
Ready-to-use input files for common calculation types across supported software packages. Each file is a complete, working example — download it, adjust the molecule/basis set/method as needed, and submit it directly to the corresponding software.
Available Input Files¶
| File | Software | Description | Download |
|---|---|---|---|
| Water — RHF Calculation | GAMESS | rhf at sto-3g |
h2o-rhf.inp |
Adjusting for your system
These are minimal working templates. Before submitting a production job, review:
%mem/%nprocshared(Gaussian) orMWORDS(GAMESS) for your allocated compute resources- Basis set and method appropriate to your system size and required accuracy
- Convergence criteria (
OPTTOL,NSTEPin GAMESS; default Gaussian thresholds are usually fine for small molecules)