Author/Authors :
Evangelisti، نويسنده , , Stefano and Bendazzoli، نويسنده , , Gian Luigi and Ansaloni، نويسنده , , Roberto A. Rossi، نويسنده , , Elda، نويسنده ,
Abstract :
A full configuration interaction algorithm on the CRAY T3D massively parallel computer has been implemented. The algorithm shows good scaling behaviour as a function of the number of processors. As an application, we studied a problem that has attracted the attention of several authors in the past, i.e. the determination of the ground state energy of ammonia with a valence double-zeta plus polarization (vdzp) basis set.
