Automatic generation of configuration interaction Hamiltonian matrix elements
Gerardo Andrés Cisneros, Harold V. McIntosh, Carlos F. Bunge · International Journal of Quantum Chemistry · 1984
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.