[molpro-user] Spin-Orbit calculation

[Mathias Pabst]

Hi,

this could be the reason...

The version I am using is Version 2006.1 linked Okt 29. 2008 12:03:3.

I'll see if I can get an updated version to fix this.

Thanks again,
Mathias


Alexander Mitrushchenkov schrieb:
> Hi,
>
> There was a bug leading to this error in older versions of molpro.
> Can you please specify which molpro version and patchlevel
> you are using, or provide the output file?
>
> Best,
>
> Sasha
>
> On Tuesday 10 November 2009 12:04:26 Mathias Pabst wrote:
>   
>> Dear all,
>>
>> I tried to perform a Spin-Orbit calculation for H_2S adapting the 
>> example for the S-Atom from the molpro manual using the input:
>>
>>  ***,SO calculation for H2S
>>
>>  gprint, basis;
>>  basis=cc-pVDZ
>>  geometry={NOSYM;
>>  A1,S,  0.00000, 0.00000, 0.00000;
>>  A2,H,  2.00000, 0.00000, 1.60000;
>>  A3,H, -2.00000, 0.00000, 1.60000;
>>  }
>>  {rhf;
>>   wf,18,1,0;
>>  }
>>  {multi;
>>   wf,18,1,0;
>>   state,3;
>>  }
>>  {ci;
>>   wf,18,1,0;
>>   state,3;
>>   noexc;
>>   save,3010.1;
>>  }
>>  text, casscf {ci;hlsmat,ls,3010.1}
>>  hlsdiag=[ed]
>>  {ci;hlsmat,ls,3010.1}
>>
>>
>> but the program quits after the calculation of the SO-integrals with the 
>> error message:
>>
>>
>> ...   179435. SPIN-ORBIT INTEGRALS WRITTEN OUT IN       45 RECORDS ON 
>> RECORD     11290 OF FILE 1
>>
>>
>>  CPU time:      1.81 sec, REAL time:      3.52 sec
>>
>>  Iseg =                        29  Nseg =                         3
>>  ? Error
>>  ? Address error: illegal segment number
>>  ? The problem occurs in LSSORT
>>
>>  ERROR EXIT
>>  CURRENT STACK:      CIPRO  MAIN
>>
>>
>> Is there a mistake in my input?
>> Thank you very much,
>> best regards,
>> Mathias Pabst
>>
>>     
>
>
>
>