[molpro-user] optimization problem

[Andy May]

Berkay,

This is an error with your input file - you have requested a geometry 
optimization before defining a geometry, you need to therefore move the 
'optg' directive to a more appropriate place.

Best wishes,

Andy

On 05/07/11 12:49, Berkay Sütay wrote:
> Dear molpro users,
>
> i am trying to perform a geometry optimization for silver dimer with
> +2 charge  as Ag2(+2) and the internuclear distance as 3.199
> angstrom.I should use CCSD(T) in the basis aug-cc-pVTZ-DK and
> counterpoise correction as well. But, it always says that:
>
>    Geometry optimization using default procedure for command
>    ? Error
>    ? No active variables
>    ? The problem occurs in opt_init
>
>
> my input is that:
>
>
> memory,170,m
> gthresh,energy=1d-8,orbital=1d-7
> basis=aug-cc-pVTZ-DK
> optg
> angstrom
> geomtyp=xyz
> geometry={
>    2
>    ag1,0.0000000     0.0000000     0.0000000
>    ag2,0.0000000     0.0000000     3.1990000}
> int
> ! --- dimer ---
> hf
> e_dim_hf=energy
> ccsd(t)
> e_dim_mp2=emp2
> e_dim_ccsd=energc
> e_dim_ccsdt=energt(1)
> ! --- monomerA-CP  ---
> dummy,ag2
> hf
> e_mA_CP_hf=energy
> ccsd(t)
> e_mA_CP_mp2=emp2
> e_mA_CP_ccsd=energc
> e_mA_CP_ccsdt=energt(1)
> ! --- monomerB-CP  ---
> dummy,ag1
> hf
> e_mB_CP_hf=energy
> ccsd(t)
> e_mB_CP_mp2=emp2
> e_mB_CP_ccsd=energc
> e_mB_CP_ccsdt=energt(1)
> e_int_hf = e_dim_hf - e_mA_CP_hf - e_mB_CP_hf
> e_int_mp2 = e_dim_mp2 - e_mA_CP_mp2 - e_mB_CP_mp2
> e_int_ccsd=e_dim_ccsd-e_mA_CP_ccsd-e_mB_CP_ccsd
> e_int_ccsdt=e_dim_ccsdt-e_mA_CP_ccsdt-e_mB_CP_ccsdt
>
>
>
> can you check it? what seems wrong?
>
> regards
>
> Berkay
>
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