a and b overlap, use smove, the problem occurs in fmove

[Bradley Welch]

Dear all

I am attempting to get the spin-orbit for AcN. I'm getting the following error. I'm attaching the input. 

 ? Error
 ? a and b overlap, use smove
 ? The problem occurs in fmove

I am using molpro 2023.2 

    ***,title
    memory,600,m
    basis,Ac=cc-pvdz-dk3,N=aug-cc-pvdz-dk
    geomtyp=xyz
    geometry={
      2
   RKS-SCF002/TH=CC-PVTZ-DK3,O=CC-PVTZ-DK  ENERGY=-26546.87409271
  Ac         0.0000000000        0.0000000000        0.0046644414
  N          0.0000000000        0.0000000000        1.9303355586
  }
  set,dkho=3
  AVAS
  CENTER,1,6d
  CENTER,2,2p
  {multi
  wf,96,1,0
  wf,96,1,2;state,2
  wf,96,2,2;state,2
  wf,96,3,2;state,2
  wf,96,4,2
  expec2,lzlz
  natorb,2144.2,ci,print=5}
  {ci;wf,96,1,0;state,1;option,maxiti=200;save,3020.1;noexc}
  {ci;wf,96,1,2;state,2;option,maxiti=200;save,3030.1;noexc}
  {ci;wf,96,2,2;state,2;option,maxiti=200;save,3040.1;noexc}
  {ci;wf,96,3,2;state,2;option,maxiti=200;save,3050.1;noexc}
  {ci;wf,96,4,2;state,1;option,maxiti=200;save,3060.1;noexc}



  {ci;hlsmat,ls,3020.1,3030.1,3040.1,3050.1,3060.1;print,vls=0}

[peterso...@gmail.com]

I’ve reproduced this with the latest version and have attached the output.  

Looks like this is a question for Sasha since it crashes in the SO integrals.

best regards,  -Kirk

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