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

Adjusting for your system

These are minimal working templates. Before submitting a production job, review:

• %mem / %nprocshared (Gaussian) or MWORDS (GAMESS) for your allocated compute resources
• Basis set and method appropriate to your system size and required accuracy
• Convergence criteria (OPTTOL, NSTEP in GAMESS; default Gaussian thresholds are usually fine for small molecules)