[molpro-user] segmentation violation error in Spin-Orbit coupling calculation

[Alexander Mitrushchenkov]

Xing,

There was a bug in spin-orbit integral code in molpro version 2006.1. It has 
been fixed in later versions. So, the only solution in your case is to update 
the molpro.

Best wishes,

Alexander

On Thursday 04 February 2010 03:24:31 pm Xing Chen wrote:
> Dear all,
> 
> I want to calculate the spin-orbit coupling between singlet and triplet
> states of one molecule with 36 atoms which are all list in the first two
> lines in the element period table using Breit-Pauli operator.The program
> was running normally until it runs the spin-orbit integral evalution.The
> error message appeared as follows:
> The following spin-orbit components are calculated:
> The following spin-orbit components are calculated:
> 
> Operator Symmetry
> 
> LSX 1
> LSY 1
> LSZ 1
> Integral cutoff: 0.10E-06
> 0:Segmentation Violation error, status=: 11
> 0: ARMCI aborting 11 (0xb).
> tmp =
> /export/home/xchen/pdir//usr/local/lib/molpro-mpp-Linux-x86_64-i8-2006.1/mo
> lprop_2006_1_i8_x86_64_tcgmsg.exe.p Creating: host=c0101, user=xchen,
> file=/usr/local/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86
> _64_tcgmsg.exe, port=38220
> 
> I have no idea about how to solve this problem. Could some one help me?
> 
> _______________________________________________
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> Molpro-user at molpro.net
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> 

-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 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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