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Gaussian

Overview

Gaussian 03 is the latest in the Gaussian series of electronic structure programs. 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. Further details about the software can be found on the Gaussian web site.

Accessing Gaussian

We currently have Gaussian 03 installed on HPCx. To access the executable of this code you will first need to answer a few questions, to ensure that we comply with the software's license agreement. Following this we will add your ID to the Gaussian UNIX group. In the first instance you should contact the HPCx Helpdesk. The Gaussian executable is located in:

/usr/local/packages/gaussian/

Setting up the environment

To run the code under Loadleveler you can copy a sample script from the gaussian directory (/usr/local/packages/gaussian/sample.sct) and adapt as required. You will need to change at least the account field, and the number of nodes requested. The suggested sample script includes the following settings for running Gaussian on HPCx :

setenv PATH ${PATH}:.
setenv g03root "/usr/local/packages/gaussian"
setenv GAUSS_SCRDIR "specify your directory here"
source $g03root/g03/bsd/g03.login

Please see the HPCx documentation for more information on job submission scripts.

Citation

The Gaussian License Agreement (which UoE HPCx Ltd has signed) stipulates that the use of Gaussian will be acknowledged in any publications which use results obtained with Gaussian. You should use the following citation when publishing results obtained from Gaussian 03 on HPCx:

Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.

Support

If you require support, in the first instance please contact the Helpdesk.

Further Information

Please see the Gaussian Home Page

http://www.hpcx.ac.uk/research/chemistry/gaussian.html

contact email - www@hpcx.ac.uk