[molpro-user] BASIS LINEARLY DEPENDENT OR WRONG S

[Andy May]

I'm afraid it's almost impossible to help unless you provide more to 
work with. Did you use the same compilers, blas/lapack libraries to 
build both versions of Molpro? Can you send the output files from both 
the working version and failing version, along with their corresponding 
CONFIG files?

Best wishes,

Andy

On 16/12/13 13:33, Merabti karim wrote:
> Dear molrpo users..
>
> i want to calculate energywith HF at Molpro.2010, but i can't the
> same error:
>
> Eigenvalues of metric
>
>           1-0.305E+02 0.373E-06
> 0.561E-06 0.604E-06 0.210E-05 0.526E-05 0.666E-05 0.677E-05
>
>   ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
>
>   The current threshold for the smallest tolerated eigenvalue of S
> is   1.0D-08
>
>   This threshold can be changed with  GTHRESH,THROVL=value, but
> values smaller than 1.d-8
>   are normally not recommended and can cause numerical problems.
>
>   ERROR EXIT
>   CURRENT STACK:      MAIN
>
>
> I can
> do it  with  an older
> version of  molpro,but I  want to
> use  2010  with
> what I  worked  the  update  of  'molpro.2010.nightly'
>
> thank you
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>