Elongation method with cutoff technique for linear SCF scaling

Abstract

AbstractThe elongation method uses the concept of locality and works in a regionally localized molecular orbital basis set. In this method the system is partitioned into several frozen fragments and an active one. If the coupling between a given frozen fragment and the active space is small enough, one can develop a cutoff scheme for effectively discarding the former in all further calculations. At the Hartree–Fock level many two‐electron integrals are thereby eliminated, leading to a reduction in self‐consistent field computation time. In test calculations on four polyglycine conformers, with an appropriate default threshold for coupling, the cutoff error is very small and/or comparable to that of a normal elongation calculation. On the other hand, the computation time for 20 residues is a factor of 5 less than that of a normal Hartree–Fock treatment and scales linearly (or even sublinearly) with the number of residues. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005