What is GAMESS?


There is a long list of questions that are asking about something called GAMESS, for example:

Can anyone tell me what exactly GAMESS is? I’d like to know a good definition, use cases in HPC, and alternatives to it. Thank you!


@srpruitt Can you please help us out with this one? Thank you!

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GAMESS is a computational chemistry software package developed by Gordon research group at Iowa State University. This is the website of the project:

It is written in Fortran, and it is capable of running massively parallel.

This is the summary of the capabilities of the software, from the authors’ website:

GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar relativity corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code.

It is distributed as source code, but not an open source project. You need to request access to the source code from the authors and get your request approved.


I haven’t heard about this model (closed source with contact + permission) - what kind of LICENSE does it have?