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
ESM1.doc contains the Gaussian 09 input files and the optimized structures of the mercury–thiolate and mercury–cysteine complexes. If you are using more than multiple job options, Gaussian 09 gives priority depend on the memory and iterative steps. So this is the correct option always to the best of my knowledge.
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.
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
ESM1.doc contains the Gaussian 09 input files and the optimized structures of the mercury–thiolate and mercury–cysteine complexes. If you are using more than multiple job options, Gaussian 09 gives priority depend on the memory and iterative steps. So this is the correct option always to the best of my knowledge.
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.
Gaussian 16 Free Download
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].
Download Gaussian 09 Free
Last update: 01 November 2016.
