[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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