[molpro-user] Multi with F12?

[Terry Frankcombe]

On Wed, 2010-09-22 at 08:02 -0700, Kirk Peterson wrote:
> Hi Terry,
>  For using multi for your HF, just invoke multi where you would normally call hf but include
> occ and closed cards to restrict it to a single determinant.  Also output the orbitals as type
> canonical.  In the rccsd-f12a calculation, specify the record of these orbitals to read in and you might have
> to also include a "ignore_error" option on the orbital directive since usually the ccsd(t) code doesn't
> like what looks like non-canonical orbitals for the (t) step.

Hi Kirk

Thanks for that.  It looks like I'm getting close, but not there yet.

With 2009.1:

{multi; occ 12; closed 10; WF 22 1 2; canonical 2140.2}
{RCCSD-F12A,ri_basis=vdz-f12/optri; orbital 2140.2,canonical}

In the RCCSD I get:

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.43D-16, Step= 4.27D-06, Delta= 1.28D-09

 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224



 ?ERROR IN READ_DUMP: OCC SET= 1 NOT FOUND IN RECORD    2140.2

 THE RECORD CONTAINS THE FOLLOWING MCSCF DATA:
 ORBITALS/MULTI              SET= 1  STATE=  1.1  MS2=2  NELEC=  2
 DENSITY/CHARGE              SET= 1  STATE=  1.1  MS2=2  NELEC=  2
 ORBITALS/CANONICAL          SET= 2  STATE=  1.1  MS2=2  NELEC=  2
 GROUP/CANONICAL             SET= 1  STATE=  1.1  MS2=2  NELEC=  2
 OCC/CANONICAL               SET= 2  STATE=  1.1  MS2=2  NELEC=  2
 EIG/CANONICAL               SET= 2  STATE=  1.1  MS2=2  NELEC=  2

 GLOBAL ERROR fehler on processor   0



I get the same whether I give the canonical option, the set=2 option, or
no option to the orbital directive.

How can I get RCCSD to read some other occupations, or get the
occupations into set 2?

Ciao
Terry