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29.8.1 The LOCAL directive

The LOCAL directive can be used to specify options for local calculations. If this directive is inside the command block of a local calculation, the options are used only for the current calculation, and this is entirely equivalent as if they were specified on the command line. The LOCAL directive can also be given outside a command block, and in this case the options are used for all subsequent local correlation calculations in the same input.

Example:

DF-LMP2,THRBP=0.985

is equivalent to

{DF-LMP2
LOCAL,THRBP=0.985}

In the following example the LOCAL directive is global and acts on all subsequent local calculations, i.e. both calculations will use THRBP=0.985

LOCAL,THRBP=0.985
DF-LMP2       !local MP2 calculation
OPTG          !geometry optimization using the DF-LMP2 energy
DF-LCCSD(T)   !local coupled cluster at the optimized structure.



molpro@molpro.net
Sep 24, 2008