Implementation of an electronic structure program system on the CYBER 205
Reinhart Ahlrichs, Hans‐Joachim Böhm, Claus Ehrhardt, Peter C. Scharf, Heinz Schiffer, Hans Lischka, Michael Schindler · Journal of Computational Chemistry · 1985
Abstract The CGTO integral evaluation, SCF, SCF‐gradient, integral transformation, and MR‐CI (SD) steps of the COLUMBUS system of programs have been adapted for the CYBER 205. A description is given of our efforts and the partly heavy modifications necessary to exploit the potential of this supercomputer and to avoid its shortcomings. Typical timings are reported, vector and scalar performance are compared.