Transition moment calculation fails

Tim Robinson tim at loki.otago.ac.nz
Thu Aug 15 06:34:17 BST 2002


Hi I am using molpro 2002.3 on a linux 2.4.2 machine. After 
successful MRCI calculation I can't get transition moments.  

If anyone can help me that would be great.


The TRANS calculations fail with the output:
 
  Transition moment calculation
   =============================


 Ket wavefunction restored from record 5100.2 to file 8
 Bra wavefunction restored from record 5000.2 to file 7


 Record=    4203.7
 ? Error
 ? tying to reserve record in mpp_state=2
 ? The problem occurs in writem

 GA ERROR fehler

 GA ERROR 
0:0:fehler:: 0
  0: ARMCI aborting 0 (0).

------
Input follows:
print,orbitals,basis
print,civec,orbital;
roh=0.9735,ang
rco1=1.3348,ang
A1=107.5031
ro2c=1.1876,ang
A2=130.184
basis=3-21G
geometry={X;
          H;
          O1,H, roh;
          C, O1,rco1, H,  A1;
          O2,C, ro2c, O1, A2, H, 0.0}

int;
rhf;wf,23,1,1;
orbprint,5

multi;maxiter,20;
occ,13,3;closed,7,0
wf,23,1,1;state,3;
wf,23,2,1;state,2;
ci;maxiter,20;
occ,13,3;core,7,0;
wf,23,1,1;state,3;save,5000.2;

ci;maxiter,20;
occ,13,3;core,7,0;
wf,23,2,1;state,2;save,5100.2;

mrci;trans,5000.2,5100.2;
---




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