Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations.
Several aspects of the matrix diagonalization method used for CI calculations in the COLUMBUS Program System are discussed, including a linear basis-contraction algorithm and the use of a nonorthogonal expansion basis. Both of these features significantly reduce the I/O requirements during the iterations.
Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Ron
R
Shepard
Isaiah
I
Shavitt
Hans
H
Lischka