CCL:G: Trouble with G98 PCM caculations, "Increase the MxTs"?



 Sent to CCL by: "Tim  Dransfield" [timothy.dransfield^-^umb.edu]
 I received no responses from the list, but I DID get a response from Gaussian's
 help desk.  I'm posting it here so that other people searching for a solution to
 their trouble will at least see that the question has been answered, albeit not
 in a particularly useful way:
   Dr. Dransfield,
      Thank you for giving us a chance to comment.  The short answer here is
 that you are out of luck.   G98W had fixed arrays for holding the tiles
 for the solvent cavities.  These could not be changed at run time and you
 comment that you are trying to increase TSNum to get good results.  This is a
 collision course.
       We completely rewrote this code for Gaussian03 and have improved it
 further for Gaussian 09.  There is no option for changing G98W.  You can try
 decreasing the number of tiles but that probably has other drawbacks.
       Do you have access to Gaussian03?  Possibly with a colleague at another
 university who could run a calculation for you?
 ---------------------------
  Sent to CCL by: "Tim  Dransfield" [timothy.dransfield#,#umb.edu]
  Hello, everyone
  I've got an undergraduate struggling with a fairly ambitious computational
  project for his senior thesis, trying to model some transformations of nicotine
  in water solutions.  He's running with the PCM model in B3LYP/6-31G**, and has
 a
  recurring problem that I can't find anywhere in the Gaussian manual.
  Unfortunately, all of my expertise is in gas phase calculations, and I'm at a
  loss.  It's also frustrating, because a quick search of the CCL archives shows
  that this problem shows up annually... but there are no posted solutions!
  The problem begins when the PCM calculation fails due to insufficient tesserae.
  We use TSNUM to increase that value, and the job will often converge.  However,
  in some recent cases with the larger basis set, we run into an error that we
  can't explain.  A sample:
   Solvent: WATER
   Model  : PCM/UAHF, Icomp = 2
   Version: MATRIX INVERSION
   Cavity : ICOSAHEDRA with 320 initial tesserae
   ------------------------------------------------------------------------------
   Nord Group  Hybr  Charge Alpha Radius            Bonded to
     1   CH    sp2   0.08   1.20  1.815     C2  [s]  N6  [d]
     2   C     sp3   0.08   1.20  1.500     C1  [s]  C3  [s]  C11 [s]
     3   CH    sp2   0.08   1.20  1.905     C2  [s]  C4  [d]
     4   CH    sp2   0.08   1.20  1.815     C3  [d]  C5  [s]
     5   CH    sp3   0.08   1.20  1.635     C4  [s]  N6  [s]
     6   N     sp2   0.08   1.20  1.590     C1  [d]  C5  [s]
    11   CH    sp3   0.08   1.20  1.680     C2  [s]  C13 [s]
    13   CH2   sp3   0.08   1.20  1.860     C11 [s]  C16 [s]
    16   CH2   sp3   0.08   1.20  1.680     C13 [s]  C19 [s]
    19   CH2   sp3   0.08   1.20  1.770     C16 [s]  N22 [s]
    22   NH    sp3   0.08   1.20  1.590     C19 [s]  C24 [s]
    24   CH3   sp3   0.08   1.20  1.860     N22 [s]
   ------------------------------------------------------------------------------
   Too many tesserae.  Increase the MxTs.
   Error termination via Lnk1e in c:\program files\g98w\l502.exe.
  I do not know HOW to increase the MxTs, nor what a reasonable number might be.
  (This job was run with TSNUM=300)
  We would both very much appreciate any input from the list!  Thanks in advance.
  Tim
  Timothy Dransfield
  Department of Chemistry
  UMass Boston
  timothy.dransfield-$-umb.edu