Automatic generation of configuration interaction Hamiltonian matrix elements

Abstract

The authors describe the generation by a CONVERT-based microcomputer program of Hamiltonian matrix elements between spin-adapted basis functions suitable for configuration interaction calculations. The input consists of Dirac brackets formed from the proper linear combinations of Slater determinants expressed in second-quantized notation; the output is the symbolic value, in Mulliken's notation, of the matrix elements in terms of one-and two-electron integrals.