[molpro-user] Spin-Orbit Coupling in Molpro

[Jeremy Merritt]

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



-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
Voice: 404-727-0029
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu