Next: 23.1.2 The DIIS directive Up: 23.1 Coupled-cluster, CCSD Previous: 23.1 Coupled-cluster, CCSD

23.1.1 The BRUECKNER directive

BRUECKNER,orbbrk,ibrstr,ibrueck,brsfak;

This directive allows the specification of options for Brueckner calculations. Normally, none of the options has to be specified, and the BCCD command can be used to perform a Brueckner CCD calculation.

orbbrk:
if nonzero, the brueckner orbitals are saved on this record.
ibrstr:
First iteration in which orbitals are modified (default=3).
ibrueck:
Iteration increment between orbital updates (default=1).
brsfak:
Scaling factor for singles in orbital updates (default=1).



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000