[molpro-user] Spin-Orbit calculation

[Mathias Pabst]

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

-- 
Mathias Pabst
Universität Mainz
Institut für Physikalische und Theoretische Chemie
AK Gauss
Jakob-Welder-Weg 11-15
55099 Mainz