Subject: Using ONIOM in G98

From: Maija Lahtela <[email-masked]>
Date: Thu, 22 Apr 1999 08:00:20 +0300

Dear CCLers

We have tried 2-layer ONIOM, using AM1 or B3LYP/6-31G(d,p) one amino acid
and the rest of protein using amber.
The input file for G98  #p opt oniom(B3LYP/6-31G(d,p):amber) iop(5/6=3)
test

However, we have problems with parameters. We would greatly appreciate
your guidance with ONIOM. I have contact also Dr.Stefan Dapprich with this
problem.

End of our G98 .log-file

AMBER calculation of energy and first derivatives.
MO and density RWFs will be updated. 
Recover connectivity from rwf.
EGHMM:  NBAlg=1 ICut=1 CutNB= 1.43D+03
I=   12 IAn=  7 Valence= 4.
           JB=  1 J=   13 IAn=  1 IBT= 1 Dist= 1.03D+00
           JB=  2 J=   14 IAn=  1 IBT= 1 Dist= 1.03D+00
           JB=  3 J=   15 IAn=  1 IBT= 1 Dist= 1.03D+00
           JB=  4 J=   16 IAn=  6 IBT= 1 Dist= 1.45D+00
 I=   26 IAn=  1 Valence= 3.
           JB=  1 J=   23 IAn=  6 IBT= 1 Dist= 1.58D+00
           JB=  2 J=   27 IAn=  8 IBT= 1 Dist= 9.39D-01
           JB=  3 J=   28 IAn=  8 IBT= 2 Dist= 2.25D+00
 I=   29 IAn=  1 Valence= 6.
           JB=  1 J=    5 IAn=  6 IBT= 2 Dist= 1.08D+00
           JB=  2 J=   30 IAn=  1 IBT= 1 Dist= 1.17D+00
           JB=  3 J=   31 IAn=  6 IBT= 1 Dist= 1.62D+00
  Missing atomic parameters for atom    12 IAtTyp=          -1
  Missing atomic parameters.
  Error termination via Lnk1e in
/v/irix65_mips64/appl/chem/gaussian/G98RevA.3/$
  Job cpu time:  0 days  0 hours 16 minutes  9.9 seconds.
  File lengths (MBytes):  RWF=   15 Int=    0 D2E=    0 Chk=    1 Scr=
1
  
Sincerely Yours,

Maija Lahtela-Kakkonen

***************************************
Maija Lahtela-Kakkonen
Researcher
CSC-Center for Scientific Computing
Tekniikantie 15 a D
P.O.Box 405
FIN-02101 ESPOO FINLAND
TEL 358-9-4572079
FAX 358-9-4572302
E-MAIL [email-masked]
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