[molpro-user] Multi with F12?

[Kirk Peterson]

Hi Terry,

Sorry about leading you astray, I thought this now worked but I just tried with 2010.2 and it doesn't find the
Fock matrix data.  The only workaround I can think might work is to use a procedure to carry out your
energy evaluation and in there directly follow your multi calculation with a regular hf, making sure the latter
reads the orbitals from multi.

-Kirk

On Sep 23, 2010, at 12:19 AM, Terry Frankcombe wrote:

> 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
> 
>