The local correlation treatment is switched on by preceding the command name by an L, i.e., by using the LMP2, LMP3, LMP4, LQCISD, LCCSD, or LCISD commands.
The LQCISD and LCCSD commands can be appended by a specification for the perturbative treatment of triple excitations, e.g. LCCSD(T). Density fitting can be invoked by prepending the command name by DF-, e.g. DF-LMP2, DF-LCCSD(0) etc. In density fitting calculations an additional auxiliary basis set is needed. Details about choosing such basis sets and other options for density fitting are described in sections 13.
The general input for local coupled LMP2 or coupled cluster calculations is:
There are many options and directives to control the local approximations (e.g., domains and pair classes). Here we only described the most important ones. For a full description please read the MOLPRO users manual.
molpro@molpro.net 2012-02-11