32.4 Summary of directives

The same standard directives as in the canonical programs, e.g., OCC, CLOSED, CORE, WF, ORBITAL are also valid in the local methods. In addition, there are some directives which only apply to local calculations:

LOCAL
Invokes local methods and allows to specify the same options as on the command line.
MULTP
As LOCAL, but multipole approximations are used for distant pairs.
DOMAIN
Define domains manually (not recommended).
MERGEDOM
Allows to merge domains
REGION
Allows to select regions of a molecule to be treated at a certain level of theory.
ENEPART
Analysis of pair energies.
SAVE
Save domains and LCCSD amplitudes.
START
Restart with domains and LCCSD amplitudes from a previous calculation.



molpro@molpro.net 2018-09-21