TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: jbaltrus on December 27, 2012, 12:32:07 AM
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Not sure what to do about this one, unacceptable arror in traces, it simply aborts, it's just a CH4+H2S molecules
reading orbital data $scfmo from file mos .
orbital characterization : scfconv=7
time in RI-CPHF prep cpu: 0.05 sec wall: 0.18 sec ratio: 0.3
itypo: 2
xtrace(Omega),xtrace(H): -0.450675535795845 -1.07167062251879
xtrace(Omega)-xtrace(H): 0.620995086722947
cc_relden> unacceptable error in traces!
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internal module stack:
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ricc2
cc_rspdrv
cc_rspden
cc_rirelden
cc_relden
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cc_relden> unacceptable error in traces!
ricc2 ended abnormally
error in gradient step (1)