#Gaussian software suite serial#
#Gaussian software suite license#

There are some examples in the directory $g09root/g09/tests/com. See the Gaussian Efficiency Considerations web page for details. For the types of calculations that obey %MaxDisk, the disk usage will be kept below this value. The total number of the processors used to run the g09 job is NProcLinda X NProcShared.Р”Р‡or very large jobs, you might consider setting two Gaussian09 parameters, %Mem and %MaxDisk, that affect the amount of memory and disk, respectively, in order to produce good general performance. The parameter NProcLinda should equal the number of nodes used for your job. The savings of up to a factor of eight can be quite significant because the minimum disk required for MP2 frequencies is a multiple of N^4 (where N is the number of basis functions).Р”Р‡or a one-node job (eight cores) use, for example, something like: %mem=16gbР”Р„nd for multiple nodes job (for example, two nodes), use something like: %mem=16gb Using shared memory parallel execution can save a lot of disk space usage (roughly eight times), since tasks on the same node will share a copy of the scratch file whereas each Linda-parallel task will create its own copy of the scratch data file. For larger systems Gaussian09 also allows a mixed-mode approach using shared-memory-parallelism within nodes and Linda only between nodes. Instead of running these kinds of jobs in distributed memory Linda-parallel mode it might be better to use a shared-memory parallel approach. Some jobs, especially MP2, may consume large memory and disk storage resources. Please do not run calculations in your home directory area. Please run all your calculations out of a sub-folder under your $SCRATCH directory.

#Gaussian software suite license#

Gaussian is available to the general user community at UCSCР’В subject to the License To Use Agreement. To use the default version of Gaussian 09, type Parallel performance is however available within a single node, using the %NProcShared parameter in the Gaussian input file.Р”Р‡or example, has 8-core nodes, so add the following line to the top of your input file: %NProcShared=8 Please note that the version available on TCHPC Systems does not have the Linda parallelisation component. The Gaussian software has been installed on hummingbird but you have to ask to be added to the group of allowed users. See here for the documentation for Gaussian09.

#Gaussian software suite serial#

The current version of the software is Gaussian 09.The software runs in serial and in parallel. Key features of the software include investigations of molecules and reactions, predicting and interpreting spectra, and exploring diverse chemical arena. The software uses ab initio calculations to predict the energy, molecular structure, vibrational frequencies, and molecular properties of molecules and reactions in a variety of chemical environments. Gaussian is named after the type of orbitals used to speed up Hartree-Fock calculations РІР‚вЂњ Gaussian orbitals rather than Slater-type orbitals.

Gaussian is a computational chemistry suite of programs used for electronic structure modelling.