RE: ONIOM Problems with "gen" keyword

It looks like you have the basis set information after the pseudopotential
 information.  The basis set information should come *before* the pseudopotential
 --David Shobe, Ph.D., M.L.S.
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 -----Original Message-----
 From: Computational Chemistry List []On
 Behalf Of Jonathan T. Lyon
 Sent: Friday, November 19, 2004 2:42 PM
 Subject: CCL:ONIOM Problems with "gen" keyword
 Hi All,
 I'm having troubles running an ONIOM calculation on a M-C60 compound.  This is
 part of my input:
 # oniom(B3LYP/gen:AM1) pseudo=read scf=qc opt freq
 0 2
 X2      X1      1.
 X3      X1      1.      X2      90.
 X4      X1      1.      X2      90.     X3      180.    0
 X5      X1      1.      X3      C1      X2      0.      0
 X6      X1      1.      X3      C1      X5      C2      0
 X7      X1      1.      X3      C1      X5      C3      0
 X8      X1      1.      X3      C1      X5      -C2     0
 X9      X1      1.      X3      C1      X5      -C3     0
 X10     X1      1.      X4      C1      X2      180.    0
 X11     X1      1.      X4      C1      X10     C2      0
 X12     X1      1.      X4      C1      X10      C3     0
 X13     X1      1.      X4      C1      X10     -C2     0
 X13     X1      1.      X4      C1      X10     -C2     0
 X14     X1      1.      X4      C1      X10     -C3     0
 C15     X1      R       X3      A       X5      0.      0       H
 C16     X1      R       X3      A       X6      0.      0       H
 C17     X1      R       X3      A       X7      0.      0       L
 C18     X1      R       X3      A       X8      0.      0       H
 C19     X1      R       X3      A       X9      0.      0       L
 C20     X1      R       X5      A       X3      0.      0       H
 C21     X1      R       X5      A       X3      C2      0       H
 C22     X1      R       X5      A       X3      C3      0       L
 C23     X1      R       X5      A       X3      -C2     0       H
 C24     X1      R       X5      A       X3      -C3     0       L
 C25     X1      R       X6      A       X3      0.      0       L
 C26     X1      R       X6      A       X3      C2      0       L
 C71     X1      R       X14     A       X4      C2      0       L
 C72     X1      R       X14     A       X4      C3      0       L
 C73     X1      R       X14     A       X4      -C2     0       L
 C74     X1      R       X14     A       X4      -C3     0       L
 X75     X1      1.      X3      B       X2      0.      0
 Cu75    X1      5.2     X75     0.      X3      B       1       H
 R 3.52429
 A 20.5346
 B 31.71747441
 C1 63.434948823
 C2 72.0
 C3 144.0
 Cu 0
 C 0
 Cu 0
 Whe I run the calculations, I get the following error:
  Warning!  Cu atom   61 has 11 valence electrons but only   4 basis functions.
  This is less than a minimal basis set!
  IExCor=   0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
  ScaDFX=  1.000000  1.000000  1.000000  1.000000
  IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
  NAtoms=   61 NActive=   61 NUniq=   18 SFac= 5.66D+00 NAtFMM=   60 Big=F
  Leave Link  301 at Fri Nov 19 09:59:21 2004, MaxMem=    6291456 cpu:       0.4
  (Enter /uva/lib/gaussian/g03/l401.exe)
  Simple Huckel Guess.
  NBasis= 244 NMin= 249 so simple Huckel guess is impossible.
  Error termination via Lnk1e in /uva/lib/gaussian/g03/l401.exe at Fri Nov 19 09
 59:23 2004.
  Job cpu time:  0 days  0 hours  0 minutes  9.3 seconds.
  File lengths (MBytes):  RWF=     31 Int=      0 D2E=      0 Chk=      1 Scr=
 I've discovered that the pseudopotential being read needs to be given before the
 basis sets (otherwise I get an error that 6-311++G** is an unknown
 pseudopotential), but the program still is having troubles reading the correct
 basis set.  Is there something special I need to do to use both the ONIOM
 program and the "gen" keyword?  Thanks,
 Jon Lyon
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