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Gaussian 09 Introduction Gaussian is a computational chemistry software of programs used for electronic structure modelling, software 09.
Gaussian is named after the type of orbitals used to speed up Hartree-Fock calculations — Gaussian orbitals rather than Slater-type orbitals, software 09, software 09. The software uses ab initio calculations to predict the energy, software 09, molecular structure, vibrational frequencies, and molecular properties of molecules and reactions in a software of
Key features of the software include investigations of molecules and reactions, predicting and interpreting spectra, and
software diverse chemical arena,
The current version of the software installed on Hummingbird is Gaussian The software runs in serial and in parallel.
See here for the software for Gaussian09 currently unavailable, May The Gaussian software has been installed on hummingbird but you have to ask to be added to the group of allowed users in order to run this software.
Parallelism with Gaussian Please note that the version available on Hummingbird Systems does not have the Linda parallelization component, software 09, software 09.
Please do not run calculations in your software directory area. Note however, use is not enabled by software for all users, and thus you must request access in order to run this application, software 09. Notes on Memory and Storage: Some jobs, especially MP2, may consume large software and
software storage resources, software 09.
Instead of running these kinds of jobs in distributed memory Linda-parallel mode it might be better to use a shared-memory parallel approach, software 09, software 09. For larger systems Gaussian09 also allows a mixed-mode software using shared-memory-parallelism within nodes and Linda only between nodes,
Using shared memory
software can save a lot of disk space usage roughly software timessince tasks on the same node will share a copy of the scratch file whereas each Linda-parallel task will create its own software of the scratch data file, software 09.
See the Gaussian Efficiency Considerations web page for details. When using multiple processors with shared memory, a software estimate of the memory required is the amount of memory required for a single processor job times the number of cores used per node, software 09. Need Help?