Re: CCL:oniom calc



 Hi,
 Try this:
  %Chk=oniom_test
  #P trackio
  # opt ONIOM(B3LYP/sto-3g:AM1)
  # NoSymm
  oniom_test job
  oniom_test archiving
  0 1
  SI -0.354 -0.184 0.688 High
  C -1.345 -0.451 -0.882 Medium H
  F -1.135 -1.670 -1.475 Medium
  F -2.703 -0.384 -0.701 Medium
  F -1.082 0.464 -1.870 Medium
  H -0.901 0.971 1.390 High
  H 1.037 0.052 0.322 High
  H -0.466 -1.381 1.514 High
 ------
 Ata.
 on Tuesday, 26 Mar 2002 17:54:27, Martijn Zwijnenburg wrote:
 > Hi,
 >
 > When we're performing oniom calcs, using G98, the calculation always
 > crashes due to the fact that in the high-level part of the calculation
 > the multiplicity doesn't equal the input value of 1. Looking at the
 > output it seems that gaussian98 doesn't add the necessary terminating
 > hydrogens.
 >
 > Example we did a calculation on trifluoromethylsilane (CH3F3Si)
 > wherein we treated the trifluoromethyl part on a medium (AM1) level
 > whereas the rest of molecule was calculated on the High (DFT) level.
 >
 > %Chk=oniom_test
 > #P trackio
 > # opt ONIOM(B3LYP/sto-3g:AM1)
 > # NoSymm
 >
 > oniom_test job
 > oniom_test archiving
 >
 > 0 1
 > SI -0.354 -0.184 0.688 High
 > C -1.345 -0.451 -0.882 Medium
 > F -1.135 -1.670 -1.475 Medium
 > F -2.703 -0.384 -0.701 Medium
 > F -1.082 0.464 -1.870 Medium
 > H -0.901 0.971 1.390 High
 > H 1.037 0.052 0.322 High
 > H -0.466 -1.381 1.514 High
 >
 > The first AM1 calculation gives no problems but before the DFT part of
 > the oniom calc starts for the first time the programme crashes with
 > the following error message:
 >
 >  ONIOM: generating new system at layer 1
 >  ONIOM: saving gridpoint 3
 >  ONIOM: restoring gridpoint 9
 >  Leave Link 120 at Tue Mar 26 12:12:02 2002, MaxMem= 6291456 cpu: 0.0
 >  (Enter /usr/local/g98/l301.exe)
 >  Standard basis: STO-3G (5D, 7F)
 >  The combination of multiplicity 1 and 17 electrons is impossible.
 >  Error termination via Lnk1e in /usr/local/g98/l301.exe.
 >  Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds.
 >  File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
 >
 > The 17 electrons are just the silicon and the three hydrogens.
 > Apparently the terminating hydrogen is not added by the program.  Does
 > anybody know what is going wrong here and how to fix the problem? Any
 > suggestions are more then welcome.
 >
 > cheers,
 >
 > Martijn
 >
 >
 >
 > -------------------------------------------------------------------------
 > Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis
 > Delft University of Technology Julianalaan 136 2628 BL Delft The
 > Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail:
 > M.A.Zwijnenburg &$at$& tnw.tudelft.nl web page: http://come.to/tock
 >
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