manual   quickstart   instguide   update   basis

Next: Local coupled-cluster methods with Up: New features of MOLPRO2012.1 Previous: Extensions of explicitly correlated   PDF

Density fitted local coupled-cluster methods: DF-LCCSD(T), DF-LUCCSD(T), DF-LRPA

The local coupled cluster methods have been further improved. See H.-J. Werner and M. Schütz, An efficient local coupled-cluster method for accurate thermochemistry of large systems, J. Chem. Phys. 135, 144116 (2011) for a description of the current implementation. An open-shell implementation [DF-LUCCSD(T)] is now also available (Y. Liu and H.-J. Werner, to be published.) Furthermore, the direct random phase approximation (RPA) has been implemented as a local method and using density fitting. Direct RPA can be considered as a CCD method reduced to only ring diagrams. In contrast tp MP2 it also contains higher-order diagrams which e.g. cover Axilrod-Teller terms in intermolecular calculations. It is therefore especially attractive to replace in LCC calculations the LMP2 method for weak pairs by LRPA. This is now possible in our LCC code (O. Masur and M. Schütz, to be published.)



molpro@molpro.net 2017-12-16