Input/Output¶
Available Input/Output Files¶
| Calculation | Software | Description | INPUT | OUTPUT |
|---|---|---|---|---|
| Water — RHF | GAMESS | rhf at sto-3g |
h2o-rhf.inp | h2o-rhf.log |
| Water — CIS | GAMESS | CIS 3 State at sto-3g |
h2o-cis.inp | h2o-cis.log |
| DAE — CASSCF | GAMESS | CAS(4,4) 3 State at CCD |
dae-cas.inp | dae-cas.log |
| DAE — XMCQDPT | GAMESS | XPT(4,4) 3 State at CCD |
dae-xpt.inp | dae-xpt.log |
| Formic Acid Dimer — Single Point Energy | Gaussian | b3lyp/6-31g | formicacid-energy.com | formicacid-energy.log |
| Formic Acid Dimer — Geometry Optimization | Gaussian | opt b3lyp/6-31g | formicacid-opt.com | formicacid-opt.log |
| Formic Acid Dimer — Frequency | Gaussian | Freq b3lyp/6-31g | formicacid-freq.com | formicacid-freq.log |
| Formic Acid Dimer — Optimization+Frequency | Gaussian | Opt+Freq b3lyp/6-31g | formicacid-opt+freq.com | formicacid-opt+freq.log |
| Formic Acid Dimer — Transition State Search | Gaussian | TS Opt+Freq b3lyp/6-31g | formicacid-ts.com | formicacid-ts.log |
| Formic Acid Dimer — IRC | Gaussian | TS Opt+Freq b3lyp/6-31g | formicacid-IRC.com | formicacid-IRC.log |
| Formic Acid Dimer — NMR | Gaussian | NMR GIAO b3lyp/6-31g | formicacid-opt-nmr.com | formicacid-opt-nmr.log |
| Formic Acid Dimer — Stability | Gaussian | Wavefunction Stability b3lyp/6-31g | formicacid-stability.com | formicacid-stability.log |
| Formic Acid Dimer — Relaxed Scan | Gaussian | Relaxed Scan b3lyp/6-31g | formicacid-scan.com | formicacid-scan.log |
| Water — RHF | ORCA | rhf at def2-SVP |
h2o_rhf.inp | h2o_rhf.out |
| DAE — CASSCF | ORCA | casscf at def2-SVP |
dae-cas.inp | dae-cas.out |
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)