A determinant based full configuration interaction program

Published: 1 January 1989| Version 1 | DOI: 10.17632/h552f4wnjv.1
Peter J. Knowles, Nicholas C. Handy


Abstract The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schrödinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector computer, and has enabled Full CI calculations of dimension more than 10^7 to be performed. Title of program: FCI Catalogue Id: ABHV_v1_0 Nature of problem Benchmark calculations for quantum chemistry. Versions of this program held in the CPC repository in Mendeley Data ABHV_v1_0; FCI; 10.1016/0010-4655(89)90033-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics