[molpro-user] About spin-orbital coupling calculation

[Hongyan Xiao]

Dear  Alexander,
 
Thank you for your help. I used molpro 2006. There may be a bug. I am trying 
to run the molpro 2010. I am waiting for the result.
 
Best wishes,
Hongyan

 
 
 
 
 
 


-----Original Message-----
From: Alexander Mitrushchenkov <Alexander.Mitrushchenkov at univ-paris-est.fr>
To: molpro-user at molpro.net
Date: Mon, 24 Oct 2011 19:13:11 +0200
Subject: Re: [molpro-user] About spin-orbital coupling calculation


Hongyan,


There used to be such a bug in older molpro versions (up to 2006). I guess 
you would need to upgrade your molpro installation for the input to run. 
Otherwise, if you used the recent (supported) molpro version, please provide 
the complete output.


Sincerely,


Alexander


On Monday 24 October 2011 15:30:12 Hongyan Xiao wrote:
> Dear molpro-user,
> 
> I want to do a spin-orbital coupling calculation. First I used the example
> from molpro 2006 manual (SO calculation for the S-atom using the BP
> operator}, however, there is a error information when I carried on. The
> following is the input and output error information.
> 
> input:
> ***,so calculation for the S-atom
> geometry={s}
> basis={spd,s,vtz}
> {rhf;occ,3,2,2,,2; wf,16,4,2}
> {multi
> wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;
> wf,16,4,0;wf,16,6,0;wf,16,7,0}
> {ci;wf,16,1,0;save,3010.1;state,3;noexc}
> {ci;wf,16,4,0;save,3040.1;noexc}
> {ci;wf,16,6,0;save,3060.1;noexc}
> {ci;wf,16,7,0;save,3070.1;noexc}
> {ci;wf,16,4,2;save,3042.1;noexc}
> {ci;wf,16,6,2;save,3062.1;noexc}
> {ci;wf,16,7,2;save,3070.1;noexc}
> lsint
> {ci;hlsmat,ls,3042.1,3062.1,3072.1}
> {ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}
> 
> 
> output error information:
> 1PROGRAM * SEWLS (Spin-orbit integral evaluation)
> Modified from original SEWARD code by Alexander Mitrushenkov
> Original version: December 2001, 2D-derivatives modifications: Stuttgart
> 2004
> 
> The following spin-orbit components are calculated:
> Operator Symmetry
> LSX 7
> LSY 6
> LSZ 4
> Integral cutoff: 0.10E-06
> Time for Seward_LS: 2.33 sec
> 490724. SPIN-ORBIT INTEGRALS WRITTEN OUT IN 122 RECORDS ON
> RECORD 11290 OF FILE 1
> 
> CPU time: 2.33 sec, REAL time: 2.43 sec
> Iseg = 5 Nseg = 3
> ? Error
> ? Address error: illegal segment number
> ? The problem occurs in LSSORT
> ERROR EXIT
> CURRENT STACK: MAIN
> 
> How to solve the problem? I hope for your help. Thank you very much.
> 
> Best wishes,
> Hongyan


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