An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.
Bibliographical noteFunding Information:
LG would like to thank the European Union for support within the “Human Capital Mobility Program”, contract No. ERBFMRXCT96/0088. MAGIC is jointly owned by BNFL and the University of Cambridge.