[molpro-user] Spin-Orbit Coupling in Molpro

[Alexander Mitrushchenkov]

Jeremi,

The problem was caused by a missing initialization which shows up only for
larger basis sets and large distances. I'll prepare the corresponding patch which
you will need to install as usual. If you would like to give a try before, you could
simply add the following line

           nnlsc=0

to src/lsint/twoel_ls.F at line 379 (i.e. just before Do 400 loop). This should solve the issue.

Cheers,

Sasha

On Tuesday 13 January 2009 20:40:29 Jeremy Merritt wrote:
> Dear Molpro Users,
> 
> I am trying to calculate the spin - orbit eigenstates for the Na - Ar 
> complex in Molpro 2008.1.  I have run calculations for the Li-Ar complex 
> and everything works the way I expect it to.  For Na-Ar with the 
> aug-cc-pVTZ basis, the calculations crash once they enter the SEWLS 
> program, without printing any error information.  I tried using the 
> cc-pVDZ basis set and the calculation does run, so my problem lies 
> here.  The calculation is not very large, it only takes about 1 minute 
> to do the CI with the bigger basis set, so I'm not sure why it crashes.
> 
> Any help would be appreciated.
> My input/output file is pasted below:
> 
> Thanks,
> Jeremy
> 
> 
> 
>  ***,Na-Ar
>  memory,200,M
>  gprint,distance=1,angle=1
>  geometry={X,Y,ANGSTROM
>   Na,
>   Ar, Na, R
>   } 
>   basis={ !aug-cc-pVTZ (removed for clarity)}
>   {RHF;wf,29,2,1,0;occ,8,4,3,0;closed,8,3,3,0;orbprint,5}
>   
> {multi;occ,10,4,4,0;closed,8,3,3,0;frozen,4,1,1,0;wf,29,1,1,0;STATE,2;wf,29,2,1,0;wf,29,3,1,0}
>   
> {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,1,1,0;STATE,2;save,5010.1;noexc}
>   
> {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,2,1,0;save,5020.1;noexc}
>   
> {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,3,1,0;save,5030.1;noexc}
>  
>   
> {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,1,1,0;STATE,2;save,4010.1}
>    E11(I)=energy(1.1)
>    E11d(I)=energd(1.1)
>    E21(I)=energy(2.1)
>    E21d(I)=energd(2.1)
>   {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,2,1,0;save,4020.1}
>    E12(I)=energy(1.2)
>    E12d(I)=energd(1.2)
>   {ci;occ,10,4,4,0;closed,8,3,3,0;core,4,1,1,0;wf,29,3,1,0;save,4030.1}
>    E13(I)=energy(1.3)
>    E13d(I)=energd(1.3)
>   LSINT
>   hlsdiag=[E11(I),E21(I),E12(I),E13(I)]
>   {ci;hlsmat,ls,5010.1,5020.1,5030.1}
> 
>  output:
>  SETTING HLSDIAG(1)     =      -688.89607877  
> AU                             
>  SETTING HLSDIAG(2)     =      -688.82242756  
> AU                             
>  SETTING HLSDIAG(3)     =      -688.82242429  
> AU                             
>  SETTING HLSDIAG(4)     =      -688.82242429  
> AU                             
>  
> 1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
> 
>  Modified from original SEWARD code by Alexander Mitrushchenkov
> 
>  Original version: December 2001, 2D-derivatives modifications: 
> Stuttgart 2004
>  
>  
>  The following spin-orbit components are calculated:
>  
>     Operator      Symmetry
>  
>       LSX            3
>       LSY            2
>       LSZ            4
>  
>  Integral cutoff:   0.10E-06
> This job was run on f08
> Tue Jan 13 14:22:19 EST 2009
> Filesystem           1K-blocks      Used Available Use% Mounted on
> /dev/sda1              3357396   1013812   2343584  31% /
> tmpfs                  2032748        12   2032736   1% /dev/shm
> /dev/sda4             56563132   1026648  55536484   2% /scratch
> /dev/sda2              3357460   1244388   2113072  38% /usr
> 
> 
> 



-- 
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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