[lammps-users] Gaussian scan calculation

Dear lammps users,

I’m a novice of LAMMPS.

I want to do geometry optimization of H2O2 by increasing the distance of the two Oxygens. (like the scan calculation in Gaussian)

The minimum distance of them is 1.1000A and the maximum would be 3.9000A with 0.2A increment.

I can make Data file, so I just need input file.

Thanks.

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I cannot think of a simple way to do this in LAMMPS. That is not what it was designed for.
But can’t you just do this with Gaussian itself? Last I’ve heard it can do force field calculations as well.