Over the past decade, an algebraically efficient approach has been developed for computing three-and four-body chemically internal coordinates in terms of two- and three-body coordinates contained therein. This approach has been incorporated, along with a method for automatically keeping track of chemically bonded interactions in any bond network, into a Fortran 90 software package. The testing and verification of this software, for individual parts and for the package as a whole, are desribed in detail.
|Presenters:||Kirk Anne (Graduate Student)
Robert Tuzun (Faculty)
Halley Zand (Graduate Student)
|Time:||4:15 pm (Session V)|