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Gaussian 09

Versións dispoñibles:


  • B.01
  • C.01
  • D.01


  • D.01
  • E.01


Gaussian 09 is the latest in the Gaussian series of electronic structure programs. Gaussian 09 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

In the Website Changes Between Gaussian 09 and Gaussian 03 you can consult the main changes since the version 03.

Gaussian 09 ha sido adquirido gracias a la ayuda del Ministerio de Ciencia e Innovación con referancia ICTS-2009-40 y enmarcada en la convocatoria publicada en el BOE del 11 de Julio de 2009, correspondiente la orden CIN/1862/2009 del 7 de julio, por la que se establecen las bases reguladoras para la concesión de ayudas públicas a la ciencia y tecnología en la línea instrumental de actuación de infraestructuras científico-tecnológicas, del Plan Nacional de Investigación Científica, Desarrollo e Innovación Tecnológica, 2008-2011.


Guía de uso

 Gaussian 09  User Reference Gaussian 09  IOps

Please use the following module commands:

module av g09

Check the Gaussian 09 available versions

module help g09

Get a brief server specific user guide

module load g09

Load default version environment

module load g09/<version>

Load specific version environment

For its execution in the queue system, it is recommended to use a script like the following:

module load g09
g09 < input.gjf > output

This script can be submitted with a command similar to this one at SVG:

qsub -l num_proc=2,s_rt=01:00:00,s_vmem=4G,h_fsize=20G,h_stack=256M,arch=amd run.sh

Please note the specification of "h_stack=256M". By default, in the SVG, h_stack=16M which in big cases in not enough.

To run in parallel:

The "TCP Linda" version of "Gaussian" is not available at CESGA. It is only possible to run Gaussian 09 in parallel way using several processors with shared memory (for example, sandy nodes lets to execute jobs up to 32 processors with shared memory).

The current configuration of Gaussian 09 at CESGA severs will use as default, to run the job, the same number of processors that it has been specified at num_proc option in the qsub sentence. It's unnecessary to use link 0 commands %nproc or %nprocshared at Gaussian 09 input.

Due to the Shared Memory scheme used to run G09 in parallel it is needed to take into account the number of processes (num_proc) demanded in the submission to the queue system to calculate the job needed memory (s_vmem). At least the memory stack (h_stack) for each thread should be demanded aditionally.
To calculate s_vmem the following equation should be used: 

s_vmem=2.0G+Memoria especificada en %mem+ h_stack*num_proc

The default route memory specification for any job will be calculated from the qsub s_vmem and h_stack options using this formula. Please do not use %mem in gaussian input.

The h_stack default value at SVG is 16M. It is recommended to use always "h_stack=256M".



URL Manual

Manual de Usuario (no formato HTML) de Gaussian 09: http://www.gaussian.com/g_tech/g_ur/g09help.htm

Referencia sobre IOps (no formato HTML) en Gaussian 09: http://www.gaussian.com/g_tech/g_iops/iops_toc.htm


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