[ADF-LIST] ESR calculation

Arslan Ullah ullaharslan at gmail.com
Sat Apr 8 03:43:38 CEST 2017

Hello Everyone
dear ADF users, I am facing a problem while running ESR EPR calculation for
isolated cluster TiIO2, i could not get the required results as calculation
stopped with this error
"NOCC numbers and total q-elec differ by more than 0.001. Fractional
occupations, aborting"

what is the meaning of this error ?
Please help me in this regard
Kind Regards

Arslan Ullah
M Phill Researcher
University of Gujrat
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