A parallel second-order Møller-Plesset gradient
By GRAHAM D. FLETCHER, Alistair P. L. Rendell, Paul Sherwood · Molecular Physics · 1997
A second order Møller-Plesset (MP2) energy gradient algorithm for distributed memory parallel computers is described. A direct approach is used in that integrals are recalculated as required, but the degree of recalculation is minimized by exploiting the large global memory typically available on parallel machines. Results, obtained using up to 256 processors of the Cray T3D show very good scalability, with over 99·5% parallelism.