Using Gaussian in the CSB Core

Running gaussian

Gaussian runs on the CSB's older AMD/Opteron computers (the batch queue machines). There is a special queue to avoid hardware errors with crunch4 and crunch5. Use this "gauss" queue for your Gaussian 2003 jobs.

To run gaussian 2003 on AMD/Opteron:

      setup gaussian
      g03 < yourcommandfile

If you create a file run_g03.com:

      #!/bin/csh
      source /srv/local/setup/gaussian.set
      g03 < yourcommandfile

You could submit it to the batch system with a command like:

      qsub -q gauss run_g03.com

What is Gaussian?

From http://www.gaussian.com/:
Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 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.

For more details, see the archived manual pages at Gaussian Technical Support

Documentation

Release notes

You can purchase documentation from http://www.gaussian.com/allbooks.htm

CSB installation

Installation notes

Gaussian is installed in the CSB Core under Yale's Gaussian license. Notes on installation can be found in /srv/local/gaussian/.

License and citation information

Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above.

      Cite this work as:
      Gaussian 03, Revision D.01,
      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,
      V. Bakken, 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., Wallingford CT, 2004.

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