Accurate prediction of the geometries, energies, and reactivities of large organic systems containing transition metals. More... This project is in cooperation with Prof. William Tam's synthetic organic chemistry group.
MOLNI is a high efficient parallel numerical integration program for molecular integrals evaluation. MOLNI is written in mainly Fortran 90 and a few ANSI C routines. MPI library is required for the parallel environment. More...
Accurate calculation of the heats of formation by improved second order perturbation theories
