Dear ADFers,

My model system is a FeO(porphyrin)(SH)+ethanol system on the ground state. when I optimized the Transition State, I got following warning messege, could anyone kindly tell me whether the computational result is ok? if not how to overcome this?

Any response will be greatly appreciated!

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<Jan15-2004> <03:13:13> SCF converged
 <Jan15-2004> <03:14:09> 25 ErrMat 0.00000123 MaxEl -0.00000013
 <Jan15-2004> <03:14:43> Solutions with partially occupied orbitals may not be
 <Jan15-2004> <03:14:43> lowest in energy. You might consider lowering the
 <Jan15-2004> <03:14:43> symmetry in the input and explicitly specifying integer
 <Jan15-2004> <03:14:43> occupations. In that case always check that you obtain
 <Jan15-2004> <03:14:43> an aufbau solution.
<Jan15-2004> <03:14:45> >>>> COREPS
 <Jan15-2004> <03:15:05> >>>> TOTEN
 <Jan15-2004> <03:21:37> >>>> POPAN
 <Jan15-2004> <03:21:38> >>>> DEBYE
 <Jan15-2004> <03:21:41> >>>> AMETS
 <Jan15-2004> <03:22:14> >>>> POPUL
 <Jan15-2004> <03:22:22> Bond Energy LDA -12.75667154 a.u.
 <Jan15-2004> <03:22:22> Bond Energy LDA -347.12683608 eV
 <Jan15-2004> <03:22:22> + GGA-X -10.99600390 a.u.
 <Jan15-2004> <03:22:22> + GGA-X -299.21661242 eV
 <Jan15-2004> <03:22:22> + GGA-XC -11.79178266 a.u.
 <Jan15-2004> <03:22:22> + GGA-XC -320.87086315 eV
 <Jan15-2004> <03:22:22> NORMAL TERMINATION
 <Jan15-2004> <03:22:23> END
NORMAL TERMINATION
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 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 02:41:37