List of Sofware
Click the links for more information about each software program.
Software
Chemdraw Std
ChemDraw Std (by CambridgeSoft) is a chemical structure drawing software available for MS Windows and Mac computer systems. The UW-Madison now owns a site license for this product. The Chemistry Computer Center is responsible for maintaining the UW-Madison Site License of ChemDraw Std. Click here for renewal and download information
If you have questions on certain features of the program, how to download, terms of the license, or upgrading opportunities, please contact the official technical contact for Chemdraw Std: Hieu Tran.
Gaussian 03, Revision B.05
If you have run G03 jobs on the Research or Graphics Clusters, you should cite the following:
Gaussian 03, Revision B.05, 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.
Mathematica
Mathematica is available through individual licenses which can be purchased from DoIt. The Computer Center provides limited support for Mathematica, mainly for graduate courses.
Please contact Hieu Tran (tran at chem.wisc.edu) if you are taking a graduate course that requires Mathematica.
Natural Bond Orbital (NBO)
The appropriate citations for NBO 5.0 are:
NBO 5.0. E. D. Glendening, J, K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (2001).
NSF Grant CHE0091916 and gifts from the Intel Corporation
Schrödinger
MacroModel and Jaguar are available on a workstation (modeling.chem.wisc.edu) at the Computer Center. This workstation has 4 GB of RAM, and Intel Duo Core CPU @2.40GHz. To run jobs, type:
maestro
Please contact Hieu Tran (tran at chem.wisc.edu) if you need an account to run Schrödinger software.