Chemical Modelling: Volume 13
The incremental method – theory and applications in chemistry and physics1
Published:01 Nov 2016
A review of different methodical approaches for the implementation of the incremental scheme in quantum mechanics is presented. These methods represent a very important group among the wide range of local correlation methods. Originally introduced by Stoll in 1992 for a treatment of bulk solids, their applicability has been successfully extended to molecular systems on high levels of theory over the last decade. The incremental CCSD(T) approach provides a significantly increased efficiency in combination with a negligible loss of accuracy, compared to standard calculations. Furthermore, due to the reduced scaling with respect to the number of orbitals and the full parallelizability in terms of single increments, larger systems and basis sets are possible and a higher overall accuracy can be reached. Beside the highly accurate computation of absolute and various relative energies (cohesion, adsorption, weak interactions, chemical reactions), also other properties (lattice constants, bulk moduli, dipole moments, (hyper)polarizabilities) are obtainable.