[molpro-user] Spin-Orbit calculation

[Alexander Mitrushchenkov]

Mathias,

I've checked your input and spin-orbit integrals are fine with both 2008.1
and 2009.1. Please note however that your specification of hlsdiag is wrong,
it should contain three energies, as you have three states, and, also ED is
undefined.

Cheers,

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
> 



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
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