- Frontier electron density (FED) was obtained using a Gaussian 09 program (Frisch et al., 2009). Molecular orbital calculations were conducted via the B3LYP/6-311 G (d, p) level, with the optimal.
- General overview of my workflow when using G09. This can be used a tutorial and example files can be found at: https://github.com/gclen/gaussianfiles.
- Last updated on: 05 January 2017. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF.
Gaussian 09 Tutorial
Normal termination of Gaussian 09 at Tue Nov 1 15.-Cite. RMIT University. Run with CAM-B3LYP and other options. Though log file final.
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 09 (Gaussian, Inc., Wallingford CT, 2009).
Gaussian is a computational chemistry program available to students, staff and faculty. See accessing the software share for more information.
Installation Instructions
1. In the Gaussian folder on cheme-software, select the most recent edition of Gaussian (currently Gaussian 09 Rev D.01) and open that folder. Then open the folder Gaussian 09 folders and, in there, select the appropriate version for your operating system. In order to do this, you must know if you are running Linux, Mac OS X, or Windows, and you must know if your windows installation is 64 or 32 bit. If you are unsure, go to Start. Select Control Panel, and then System. Look under system type. Most CMU computers run 64 bit windows, and the appropriate version of Gaussian for this is G09W_64-bit_binary.
Download Gaussian 09 Free
2. In the appropriate folder for your operating system, open the application called setup. If you recieve a security warning, click run.
Gaussian 09 Citation
3. click Next to begin installation.
4. You should now be prompted for your name, company, and serial number. Enter your name, Carnegie Mellon University, and the serial number from the file serial number.txt in the same folder you found setup in. Click next, and you should see a pop-up that says serial number validated. Click ok.
5. Select components of Gaussian to install (all are reccommended), then click Next.
6. Select a folder in which to install Gaussian (the default folder is reccommended), then click Next.
7. Click Install.
8. A pop-up should eventually appear. Click ok.
9. Click Finish.