Quantum chemistry using the density matrix renormalization group

A new implementation of the density matrix renormalization group is present ed for ab initio quantum chemistry. Test computations have been performed o f the dissociation energies of the diatomics Be-2, N-2, HF. A preliminary c alculation on the Cr-2 molecule provides a new variational upper bound to t he ground state energy. (C) 2001 American Institute of Physics.