[molpro-user] problem in installing

[Andy May]

Pratima,

As the error indicates, the program is attempting to run some routine in
Molcas which is not actually included in the Molpro code. Please could
you post the input file which generated this problem.

Best wishes,

Andy

Pradeep Kumar wrote:
> Dear Molpro users,
> I installed the molpro 2006 version on my suse 10.3.But after
> installation when i am running my files,it is showing following error in
> output file
> Please help me.
> 
> 
>   NUCLEAR REPULSION ENERGY  103.73708718
> 
> 
>  Eigenvalues of metric
> 
>          1 0.332E-02 0.432E-02 0.779E-02 0.144E-01 0.242E-01 0.317E-01
> 0.372E-01 0.386E-01
> 
> 
>  Contracted 2-electron integrals neglected if value below      1.0D-11
>  AO integral compression algorithm  1   Integral accuracy      1.0D-11
> 
>      31.719 MB (compressed) written to integral file ( 44.3%)
> 
>      Node minimum: 31.719 MB, node maximum: 31.719 MB
> 
> 
>  NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    8386560.     BUFFER
> LENGTH:  32768
>  NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:    6597528      RECORD LENGTH:
> 524288
> 
>  Memory used in sort:       7.15 MW
> 
>  SORT1 READ    9024764. AND WROTE    6994563. INTEGRALS IN   21 RECORDS.
> CPU TIME:     0.21 SEC, REAL TIME:     0.40 SEC
>  SORT2 READ    6994563. AND WROTE    8386560. INTEGRALS IN  121 RECORDS.
> CPU TIME:     0.26 SEC, REAL TIME:     0.45 SEC
> 
>  Node minimum:    8386560.  Node maximum:    8386560. integrals
> 
>  OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000   
> 0.000000
>  ? Error
>  ? Called not implemented Molcas routine:
>  ? The problem occurs in sysabendmsg
> 
> Pratima
> 
> 
> 
> 
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> 
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