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Gaussian  
 
Gaussian
Description 
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.

Official Homepage
      
Documentation
Users Manual
Reference Manual 

Other References
 
 
License Agreement and Citation Format
Citation Format 
Gaussian 09 represents further development of the Gaussian 70,  Gaussian 76, Gaussian 80, Gaussian 82, Gaussian 86, Gaussian 88,  Gaussian 90, Gaussian 92, Gaussian 92/DFT, Gaussian 94 and Gaussian 98  systems previously published [G70, G76, G80, G82, G86, G88, G90, G92DFT, G94, G98, G03]. The current required citation for this work is given below; note that you should replace Revision A.1 with the identifier for the revision of the program that you actually  use. A paper describing the scienfitic capabilities of Gaussian 09 is in  preparation. Once it is published, this reference should be cited  thereafter (see www.gaussian.com/citation_g09.htm for the latest information).

Gaussian 09, Revision A.1,  M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb,  J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,  G. A. Petersson,  H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J.  Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R.  Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H.  Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M.  Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R.  Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S.  Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E.  Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P.  Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B.  Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc.,  Wallingford CT, 2009. 
 
How to Access the Program 
 
Availability
Servers Versions Paths Parallelization Methods
Fuji 09 /apps/Gaussian/g09  
Aurora 09 /apps/Gaussian/g09  
Axle 09 /apps/Gaussian/g09  
Using the Program
 
Additional Notes
 

Notes

See some example jobs taken from Pittsburgh Supercomputer Center. Please Note that changes are required to run this job in our system.

Geometry optimization

  • water_opt, input data file. Please note the the blank lines at the end of this file are necessary.

Frequency calculation

Last Updated - 27th Nov 2013
 
     
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