Run a single-point energy calculation for water
Download a Gaussian input and check the electronic energy of a fixed water geometry.
Prepare the fixed geometry
Use the downloadable water.gjf input with Gaussian 16 Rev. C.02. The coordinates are in angstroms, charge is 0, and spin multiplicity is 1. The job uses B3LYP/def2-SVP with tight SCF convergence, in the gas phase.
Run the calculation
Run g16 < water.gjf > water.log in an environment with Gaussian available. In CEMP, open the Single Point Energy tool to see its available input modes and templates. A workflow that optimizes the geometry before evaluating the energy runs a different calculation.
Read the energy
For this exact input the last SCF Done line reports −76.3581208721 Hartree after 9 cycles. Verify normal termination. This is a fixed-geometry electronic energy without zero-point or thermal corrections.
Example input or output
g16 < water.gjf > water.log
SCF Done: E(RB3LYP) = -76.3581208721 A.U. after 9 cycles