Sequential Quadratic Programming Method: A C code for calculating Reaction Paths.
The sequential quadratic programming method (SQPM) is outlined in J. Chem. Phys. 127, x (2008)
is coded in C by Steven K. Burger. This implementation is interfaced
to Gaussian 03 (g03) with a series of perl scripts that are customized to
the queuing system available in Prof. Yang's group. Using the code involves
modifying the Makefile and perl script to match your system.
Two sample systems are included with this distribution: 4-OT and amide hydrolysis.
A README file is also included which describes the basic use of the code.
Version 1.0: SQPM.tar.gz
If you have any questions about the code email steven.burger@duke.edu .