G03
The Gaussian 03 Quantum Chemistry Program

Gaussian 03 is an ab initio quantum chemistry package.

Gaussian 03 is capable of predicting many properties of molecules and reactions, in the gas phase and solution, including

• Molecular energies and structures;
• Energies and structures of vibration states;
• Vibrational frequencies;
• IR and Raman spectra, including pre-resonance Raman;
• Thermochemical properties;
• Bond and reaction energies;
• Reaction pathways;
• Molecular orbitals;
• Atomic charges;
• Multipole moments;
• NMR shielding and magnetic susceptibilities;
• Spin-spin coupling constants;
• Vibrational circular dichroism intensities;
• Electronic circular dichroism intensities;
• g tensors and other tensors of hyperfine spectra;
• Optical rotations;
• Vibration-rotation coupling;
• Anharmonic vibrational analysis and vibration-rotation coupling;
• Electronic affinities and ionization potentials;
• Polarizabilities and hyperpolarizabilities, both static and frequency dependent;
• Anisotropic hyperfine coupling constants;
• Electrostatic potentials and electron densities;

Using Gaussian 03 requires that you be in the C shell or T shell. You can check your shell by typing

        echo $SHELL
      

CSH or TCSH shell users will want to modify their .login file to include the following commands:

        setenv g03root /usr/local
        setenv GAUSS_SCRDIR /scratch/"your_user_id"
        source $g03root/g03/bsd/g03.login
      

Note that Gaussian 03 is a proprietary program, and that access to the executable is strictly limited.

If Gaussian 03 is used in research that is to be published, it is the researcher's obligation to acknowledge the program with a citation that includes

• the name of the product, "Gaussian 03";
• the source,

  Gaussian Inc,
  340 Quinnipiac Street, Building 40,
  Wallingford, CT, 06492

• the authorship as designated by Gaussian:

  Gaussian 03, Revision C.02, 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.

• an appropriate copyright notice:

  Copyright C 1994-2003, Gaussian, Inc.

Related Data and Programs:

Gaussian 98 is an earlier version of Gaussian 03.

Reference:

1. http://www.gaussian.com, the Gaussian web site.
2. http://www.gaussian.com/gnews.htm, the Gaussian newsletter.
3. http://www.gaussian.com/g_ur/g03mantop.htm, the Gaussian 03 online help manual;
4. Michael J Frisch, Alice B Nielsen,
   Gaussian 03 Programmer's Reference,
   Gaussian, Inc.
5. Aeleen Frisch, Michael J Frisch, Gary W Trucks,
   Gaussian 03 User's Reference,
   Gaussian, Inc.
6. GaussView 3.0 User's Reference,
   Gaussian, Inc.
7. J E Foresman and A E Frisch,
   Exploring Chemistry with Electronic Structure Methods,
   Gaussian, Inc.

Examples and Tests:

• g03.inp, a sample input file;
• g03_eclipse.ll, a job control file, suitable for submission on FSU's Eclipse supercomputer;
• g03_eclipse.log, the output from a run of the sample job.

You can go up one level to the EXAMPLES page.