INSTAGRAM👉👉 MATERIAL👉SERIES👉👉PAGE. Gaussian 09. an electronic structure package capable of predicting many properties of atoms, molecules, reactive systems, e.g.; –molecular energies –structures –vibrational frequencies –electron densities –utilizing ab initio, density functional theory, semi-empirical, molecular mechanics, and various hybrid methods. Mount Holyoke College – Gaussian 09 and GaussView Tutorial 3 EnergycalculationsandGeometryoptimization Under!the!Menu!bar!!Calculate!Gaussian!Calculation!setup. Gaussian 09. an electronic structure package capable of predicting many properties of atoms, molecules, reactive systems, e.g.; –molecular energies –structures –vibrational frequencies –electron densities –utilizing ab initio, density functional theory, semi. Normal termination of Gaussian 09 at Tue Nov 1 15.-Cite. RMIT University. Run with CAM-B3LYP and other options. Though log file final.
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Gaussian 16 Free Download
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Note that you should replace Revision A.02 with the identifier for the revision of the program that you actually used.
Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
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 16
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.
Gaussian 09 Manual
The original literature references for NBO can also be cited [Extension of Lewis structure concepts to open-shell and excited-state molecular species, Ph.D. thesis, University of Wisconsin, Madison, WI, 1987.' target='_blank'>Carpenter87, J. Mol. Struct. (Theochem), 139 (1988) 41-62. DOI: 10.1016/0166-1280(88)80248-3' target='_blank'>Carpenter88, J. Am. Chem. Soc., 102 (1980) 7211-18. DOI: 10.1021/ja00544a007' target='_blank'>Foster80, J. Chem. Phys., 78 (1983) 4066-73. DOI: 10.1063/1.445134' target='_blank'>Reed83a, J. Chem. Phys., 83 (1985) 735-46. DOI: 10.1063/1.449486' target='_blank'>Reed85, J. Chem. Phys., 83 (1985) 1736-40. DOI: 10.1063/1.449360' target='_blank'>Reed85a, Chem. Rev., 88 (1988) 899-926. DOI: 10.1021/cr00088a005' target='_blank'>Reed88, The Structure of Small Molecules and Ions, Ed. R. Naaman and Z. Vager (Plenum, 1988) 227-36. DOI: 10.1007/978-1-4684-7424-4' target='_blank'>Weinhold88].
Gaussian 09 Manual
Last update: 01 November 2016.