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Gaussian 09 Help Table of Contents Gaussian 09 Help Table of Contents Gaussian 09 Citation Preparing Input Files o Job Types o Model Chemistries o Basis Sets o Molecule Specifications o Multi-Step Jobs Using the G09W Program o Printable PDF version of G09W Reference Gaussian 09 Keywords o Keyword List Gaussian 09 Utilities Running Gaussian 09 o Running on Linux/UNIX Systems o Running on Windows Systems o Network/Cluster Parallel Execution under: Linux/UNIX Windows o Efficient Use of Gaussian o Program Limits Information About Z-Matrices List of Gaussian 09 Links Changes from Gaussian 03 References Official Gaussian 09 Literature Citation 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). NORMAL NAME ORDER 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. LAST NAME FIRST Gaussian 09, Revision A.1, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009. BIBTEX STARTING POINT @misc{g09 author="M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and Ö. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox", title="Gaussian~09 {R}evision {A}.1", note="Gaussian Inc. Wallingford CT 2009" } Thanks to Karl Hammond for BibTex tutoring. The advances presented for the first time in Gaussian 09 are the work of M. J. Frisch, G. W. Trucks, J. R. Cheeseman, G. Scalmani, M. Caricato, H. P. Hratchian, X. Li, V. Barone, J. Bloino, G. Zheng, T. Vreven, J. A. Montgomery, Jr., G. A. Petersson, G. E. Scuseria, H. B. Schlegel, H. Nakatsuji, A. F. Izmaylov, R. L. Martin, J. L. Sonnenberg, J. E. Peralta, J. J. Heyd, E. Brothers, F. Ogliaro, M. Bearpark, M. A. Robb, B. Mennucci, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, A. Rendell, R. Gomperts, V. G. Zakrzewski, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao and H. Nakai. Additional Citation Recommendations In general, we recommend citing the original references describing the theoretical methods used when reporting results obtained from Gaussian calculations, as well as giving the citation for the program itself. These references are given in the discussions of the relevant keywords. The only exceptions occur with long established methods such as Hartree-Fock theory which have advanced to the state of common practice and are essentially self-citing at this point. In some cases, Gaussian output will display the references relevant to the current calculation type. Gaussian also includes the NBO program as link 607. If this program is used, it should be cited separately as: NBO Version 3.1, E. D. Glendening, A. E. Reed, J. E. Carpenter, and F. Weinhold. The original literature references for NBO can also be cited [Foster80, Reed83a, Reed85, Reed85a, Carpenter87, Carpenter88, Reed88, Weinhold88]. Preparing Input Files o Job Types o Model Chemistries o Basis Sets o Molecule Specifications o Multi-Step Jobs Gaussian 09 Input Overview Gaussian 09 input consists of a series of lines in an ASCII text file. The basic structure of a Gaussian input file includes several different sections: Link 0 Commands: Locate and name scratch files (not blank line terminated). Route section (# lines): Specify desired calculation type, model chemistry and other options (blank line terminated). Title section: Brief description of the calculation (blank line terminated). This section is required in the input, but is not interpreted in any way by the Gaussian 09 program. It appears in the output for purposes of identification and description. Typically, this section might contain the compound name, its symmetry, the electronic state, and any other relevant information. The title section cannot exceed five lines and must be followed by a terminating blank line. The following characters should be avoided in the title section: @ # ! - _ \ control characters (especially Ctrl-G) Molecule specification: Specify molecular system to be studied (blank line terminated). Optional additional sections: Additional input needed for specific job types (usually blank line terminated). Many Gaussian 09 jobs will include only the second, third, and fourth sections. Here is an example of such a file, which requests a single point energy calculation on water: # HF/6-31G(d) Route section water energy Title section 0 1 Molecule specification O -0.464 0.177 0.0 H -0.464 1.137 0.0 H 0.441 -0.143 0.0 In this job, the route and title sections each consist of a single line. The molecule specification section begins with a line giving the charge and spin multiplicity for the molecule: 0 charge (neutral molecule) and spin multiplicity 1 (singlet) in this case. The charge and spin multiplicity line is followed by lines describing the location of each atom in the molecule; this example uses Cartesian coordinates to do so. Molecule specifications are discussed in more detail later in this chapter. The following input file illustrates the use of Link 0 commands and an additional input section: %Chk=heavy Link 0 section # HF/6-31G(d) Opt=ModRedundant Route section Opt job Title section 0 1 Molecule Specification section atomic coordinates … 3 8 Add a bond and an angle to the internal 2 1 3 coordinates used during the geom. opt. This job requests a geometry optimization. The input section following the molecule specification is used by the Opt=ModRedundant keyword, and it serves to add an additional bond and angle in the internal coordinates used in the geometry optimization. The job also specifies a name for the checkpoint file. For convenience, the following table all possible sections that might appear within a Gaussian 09 input file, along with the keywords associated with each one. Gaussian 09 Input Section Ordering Section Keywords Final blank line? Link 0 commands % commands no Route Section (# lines) all yes Extra Overlays ExtraOverlays yes Title section all except Geom=AllCheck yes Molecule specification all except Geom=AllCheck yes Connectivity specifications Geom=Connect or ModConnect yes Alterations to frozen atoms Geom=ReadFreeze yes Modifications to coordinates Opt=ModRedundant yes 2nd title and molecule specification Opt=QST2 or QST3 yes for both Connectivity specs.
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