[molpro-user] ERROR IN OPTVAR_VALUE: VARIABLE ECBS NOT FOUND

[Andy May]

Tao,

Molpro 2008.1 is unsupported since 2008.1 licence holders are entitled 
to use 2010.1.

This error is not seen using the most recent version of 2010.1 and a 
slightly modified input (for input syntax change):

memory,384,m;
!file,2,ch3ccl-single_point-test.wfu
basis=avtz;
rccl=1.8;
rch=1.1;
alpha=108.8;
symmetry,z
geometry={ang;
           c,
           Cl,c,rccl;
           h1,c,rch,Cl,alpha;
           h2,c,rch,Cl,alpha,h1,120;
           h3,c,rch,Cl,alpha,h2,120;}

proc cbs34
{hf;wf,26,1,0;}
{ccsd(t);}
extrapolate,basis=avtz:avqz
endproc
optg,variable=ecbs,proc=cbs34
freq,variable=ecbs,proc=cbs34

Best wishes,

Andy

On 26/10/12 09:08, pauli wrote:
> Hi Molpro-Users,
>
>   I study  the" BASIS SET EXTRAPOLATION" for the first time.when I run the input as follows,the process can't recognize the "ecbs".
>
> ***,ch3cl
>
> memory,384,m;
> !file,2,ch3ccl-single_point-test.wfu
> basis=avtz;
> rccl=1.8;
> rch=1.1;
> alpha=108.8;
> geometry={Z;
>            ang;
>            c,
>            Cl,c,rccl;
>            h1,c,rch,Cl,alpha;
>            h2,c,rch,Cl,alpha,h1,120;
>            h3,c,rch,Cl,alpha,h2,120;}
>
> proc cbs34
> {hf;wf,26,1,0;}
> {ccsd(t);}
> extrapolate,basis=avtz:avqz
> endproc
> optg,variable=ecbs,proc=cbs34
> freq,variable=ecbs,proc=cbs34
>
>
> And the error message:
> ERROR IN OPTVAR_VALUE: VARIABLE ECBS NOT FOUND
>
> My version is 08.And the corresponding manual seems not introduce the
> following message.Any suggestion will be appreciated.
>
> Cheers,
>
> -tao
>
>
>
>
>
>
>
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