Problem about casscf optimization

[Kirk Peterson]

Generally contracted basis sets are supported with casscf with the 
Alaska
gradients.  However in your case you must have some orbitals specified 
as "core" instead
of "closed".  Optimizations with unoptimized (core) orbitals must use 
Cadpac gradients,
which do not supported general contractions.  If possible, change your 
core designations
to closed.  Otherwise, you'll have to run the basis sets segmented 
which will
increase your computational cost by quite a bit (just download the 
basis sets from
the EMSL basis set form in Gaussian format (which are segmented) and 
then
input them into your molpro input).

best regards,

Kirk

On Tuesday, April 30, 2002, at 10:33  PM, wangbw wrote:

> Dear MOLPRO users,
>
> I want to run a casscf optimization using cc-pvtz basis set, but it 
> got the error message:
>
>  GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>
>  Please try with segmented basis set
>  CURRENT STACK:      MAIN
>
> In the MOLPRO mannual, when using he general basis contraction, the 
> ALASKA gradient program is the default. I add "GRADTYP=ALASKA" before 
> the optg, it was still wrong.
>
> Did anybody experience this kind of problem or dissolve this error? 
> Thanks.
>
> Best regards,
> WangBw
>
>
>
>