[molpro-user] SA-CASSCF optimisation with ALASKA

[Werner Győrffy]

Dear Benjamin,

The first error message: instead of GRADTYP=ALASKA please use 
GRADTYP='ALASKA'. Otherwise ALASKA is understood as a variable. Note 
that CADPAC does not work with generally contracted basis functions. 
This is why you get the second error message.

Regards,

Werner.

On 06/06/2014 03:04 PM, benjamin gonon wrote:
> Dear Molpro Users and Developers
>
> I'm actually encountering a problem in performing optimization with
> state specific gradient including cpmcscf. If i well understand Molpro
> Manual, this need to include a CPMCSCF card in MCSCF group and use
> ALASKA gradient code (supposed to be the default)
> I think i did this well:
>
> ***,Benzopyran lvtz m0 from tzvp_ff8_m0
> memory,256,m
> print,basis,orbitals,civector
> file,2,opt_m0_p.orb
> angstrom
> geometry={
>   O         1.3386479151  0.2499265339  1.1131472650
>   C         0.6499269329  0.0480810420 -0.0369450521
>   ...
>   H         2.4512551180 -0.0836659930 -1.1693504673
> }
> cartesian
> basis=vtz(d),h=vdz(p)
> {mcscf
> start,2143.2
> closed,29
> occ,40
> wf,70,1,0;state,2
> orbital,2143.2
> cpmcscf,grad,1.1
> }
>
> GRADTYP=ALASKA
> force
> optg
> ---
>
> Unfortunately this doesn't seem to work and get me this too relevant
> error lines in output:
> VARIABLE ALASKA UNDEFINED, ASSUMING 0
> ...
>   GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>
> This is showing the ALASKA gradinet code is note used here. I read
> somewhere (maybe in Manual) Alaska didn't work with frozen core but my
> core orbitals are not frozen, so i don't know where does it come from.
>
> I know the same gradient can be computed using the rs2 program and
> that's probably what i will do in the end. But i would prefer to use
> this straight method than use rs2 code, as i will need to compute
> non-adiabatic coupling and optimize conical intersection.
>
> Thank you for your help,
> Best regards
>
> Benjamin GONON
>
> CTMM Team
> Institut Charles GERHARDT - CNRS 5253
> Université Montpellier 2 - Bât.15 - CC 1501
> Place Eugène Bataillon
> 34 095 Montpellier Cedex
>
>
>
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