On Thu, Mar 26, 2009 at 8:03 AM, Jonathan Gutow <[email protected]> wrote:
> Victor, > Bob Hanson who implemented the orbital calculations can speak to > this more precisely, but the short answer is that code needs to added > to make this work. There are two parts of the package that need to > be worked on: > 1) The GAMESS log file reader (something I'm hoping to have a little > time for this spring). > 2) The orbital calculation code will need to be changed to generate > NBO representations. Not being up on the literature, I have no idea > how involved that is. > I think it's all in the GAMESS reader. It would be an option for loading to include NBOs instead of MOs. To keep things simple, we'll just have one variety, I think. But you could always load the file into two models and have MOs in one and NBOs in the other. -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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