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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