For organizations
Create one governed application service for laboratories, engineering groups, and teaching environments on infrastructure your organization controls.
Software Marketplace
Gaussian
Quantum Chemistry
Available on request
Electronic-structure modeling with Gaussian 16 for geometry optimization, frequencies, and reaction pathways, using shared-memory parallelism and a site-provided license.
Batch execution
Licensed
SMP
A managed scientific-software service for your organization
Provide research and engineering teams with approved applications and reproducible execution without asking them or your infrastructure team to maintain every software stack.
What your users can do
Choose an available application, configure a simulation, submit and track the run, review logs and status, and retrieve the recorded results.
What your infrastructure team gets
Control approved applications and versions, licensing integration, access, resource quotas, execution policies, data location, and run history.
How WECORE deploys and operates it
We package and validate applications, deploy the service on your OpenStack infrastructure, integrate licenses where required, and provide ongoing operations.
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 derived from 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 the application runs in a managed environment.
Managed batch execution
Managed batch queue
Gaussian simulations are queued, typically as many small-to-medium runs rather than a few large ones. Each simulation uses SMP across the cores of a single node, which suits Gaussian's shared-memory parallel model.
BYO license
Use your organization’s license
Gaussian is commercially licensed. Availability depends on the organization having the appropriate rights for the deployment.
Available on request
Run scientific software without managing the cluster.
Tell us which scientific application you need and how you plan to use it.