[molpro-user] Annihilate S error

Yann P. Tambouret yannpaul at bu.edu
Sat Aug 20 00:15:45 BST 2005


Has anyone seen the following error? I was performing a MULTI run with 
many doublet states averaged.

Thanks,

Yann

ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

 *** WARNING *** <S**2> =  0.750000000  0.750000000  0.750000000  
0.750000000  0.750000000
 *** WARNING *** <S**2> =  0.750000000  0.750000000  0.750000000  
0.750000000  0.750000000
 *** WARNING *** <S**2> =  0.750000000  0.750000000  0.750000000  
0.750000000  0.750000000
 *** WARNING *** <S**2> =  0.750000000  0.750000000  0.750000000  
0.750000000  0.750000000
 *** WARNING *** <S**2> =  0.750000000  0.000000000  0.000000000  
0.000000000  0.000000000
 ANNIHILATE S =  1.5 COMPONENT




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