TY - JOUR
T1 - Implementation of an electronic structure program system on the CYBER 205
AU - Ahlrichs, Reinhart
AU - Böhm, Hans‐Joachim ‐J
AU - Ehrhardt, Claus
AU - Scharf, Peter
AU - Schiffer, Heinz
AU - Lischka, Hans
AU - Schindler, Michael
PY - 1985/6
Y1 - 1985/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84988141397&partnerID=8YFLogxK
U2 - 10.1002/jcc.540060307
DO - 10.1002/jcc.540060307
M3 - Article
AN - SCOPUS:84988141397
VL - 6
SP - 200
EP - 208
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 3
ER -