Dear ADFers,
my model system is a FeO(porphyrin)(SH)+ethanol system on the ground state. when I optimized the reagent complex geometry, I got following error messege, could anyone kindly tell me how to overcome this? (solution via SCF block key?)
Any response will be greatly appreciated!

<Dec01-2004> <19:10:46> More iterations needed. NOT CONVERGED
 <Dec01-2004> <19:12:18> 300 ErrMat 0.06706509 MaxEl -0.01453277
 <Dec01-2004> <19:12:54> remark: FIT not very accurate
 <Dec01-2004> <19:12:54> *** WARNING: BAD FIT ***
 <Dec01-2004> <19:12:54> >>>> TOTEN
 <Dec01-2004> <19:18:55> >>>> POPAN
 <Dec01-2004> <19:18:56> >>>> DEBYE
 <Dec01-2004> <19:18:58> >>>> AMETS
 <Dec01-2004> <19:19:50> SCF NOT COMPLETELY CONVERGED
 <Dec01-2004> <19:19:50> STOP GEOMETRY ITERATIONS
 <Dec01-2004> <19:19:50> NORMAL TERMINATION
 <Dec01-2004> <19:20:14> END

 Yours, truly
 Yong Wang
 2005-08-23
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Yong Wang
Ph.D. student of Prof. Keli Han
Center for Theoretical and Computational Chemistry
State Key Laboratory of Atomic and Molecular Reaction Dynamics,
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Dalian 116023, P. R. China

Email: wangyong_at_dicp.ac.cn
Webpage:
http://www.beam.dicp.ac.cn/groupmem/personal/ywang/ywang.htm
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Received on 2005-08-23 01:26:24