Gaussian

G16 Rev C.02 Commercial

Quantum Chemistry Preview

Electronic-structure modeling with Gaussian 16 on Slurm-backed HPC at WECORE: geometry optimization, frequencies, and reaction pathways, with your own license served inside your cloud.

Slurm Licensed SMP

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Overview

Understanding Gaussian.

Gaussian is a commercial electronic-structure package covering Hartree–Fock, density functional theory, and post-Hartree–Fock correlated methods. It is the reference implementation for a great deal of published computational chemistry, which is often why a group needs this specific code rather than an equivalent.

Use cases

What people run it for.

Geometry optimization

Optimize molecular geometries to minimum-energy structures, the starting point for nearly every downstream property calculation.

Frequencies and thermochemistry

Compute vibrational frequencies and the thermochemical quantities built on them, and confirm that an optimized structure is a true minimum.

Transition states and reaction pathways

Locate transition states and follow reaction pathways to map the mechanism between reactant and product.

Excited states and spectroscopy

Run excited-state calculations and predict spectroscopic properties for interpreting experimental spectra.

Run modes

How it runs on WECORE.

Slurm batch

Slurm batch queue

Jobs are queued through Slurm, typically as many small-to-medium runs rather than a few large ones. Each job runs SMP across the cores of a single node, which suits Gaussian's shared-memory parallel model.

BYO license

Bring your own license

Gaussian is licensed per site, so this is a bring-your-own-license appliance: your license server runs inside your own cloud, and the software is never executed against a license you do not hold.

Coming soon

Bring your simulation stack to a cloud you control.

OpenFOAM, LAMMPS, and GROMACS are ready now, with the rest of the catalog rolling out. Request early access and tell us which app you need next.