[molpro-user] MOLPRO 2010.1 tests

[Andy May]

Elena,

I believe this has now been fixed, can you send me the input file to 
double check?

Many thanks,

Andy

On 31/01/12 13:37, Dr. Elena Voloshina wrote:
> Dear MOLPRO-developers:
>
> I am writing because of MOLPRO 2010.1.
> I am trying to run an input dealing with Ca-clusters. Program reads successfully the geometry and the basis-set blocks and suddenly stops, when starting the HF-calculations:
>
> -------------
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS:      96+   96-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet
> CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    3.84E-07 (Energy)
> MAX. NUMBER OF ITERATIONS:       60
> INTERPOLATION TYPE:            DIIS
> INTERPOLATION STEPS:              2 (START)      1 (STEP)
> LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
>
>
>
> len_space=    3 len_trim_append=   17
> Trying to append CA=ECP18SDF_GUESS to ATOMIC-GUESS,CA=ECP10MWB_GUESS,CA=ECP10_GUESS,CA=ECP18_GUESS,
> ? Error
> ? append string longer than remaining space
> ? The problem occurs in append_string
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
> -------------
>
> Please, could you give me a hint, what can be wrong?
>
> (Some additional information:
> 1) everything works fine for the smaller cluster, containing atoms of the same type;
> 2) everything works fine with the 2006.1 version).
>
> Thank you in advance.
>
> Best wishes,
>
> Elena.
>
>
>
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