Subject: G98 solvent calculation error

From: AKINAGA Yoshinobu <[email-masked]>
Date: Mon, 21 Aug 2000 18:28:22 +0900

Dear all, 

I am calculating a reaction of lanthanide complex, including 
solent effects by PCM, using Gaussian 98. 
While I was performing single-point calculations at various 
molecular structure, I encountered an error message at particular 
molecular structure and the job stopped. I would like to ask you for help. 

Here is the last part of the output file.

      Cycle 149  Pass 1  IDiag 1:
      RMSU=  2.21D-05    CP:  1.00D+00  3.44D-01  5.59D-01  8.58D-01  1.40D+00
                         CP:  2.99D+00  2.31D+00  2.56D+00  1.81D+00
      E= -.191535890768486D+04 Delta-E=        -.000074845192
      DIIS: error= 2.33D-03 at cycle  10.
      Coeff:  .290D-01 -.933D-03 -.208D-01  .413D-02 -.135D+00  .126D+00
      Coeff:  .943D-01 -.137D+00 -.335D-01 -.926D+00
      RMSDP=9.96D-05 MaxDP=3.19D-03

      Cycle   1  Pass 1  IDiag 1:
       TESSERA: too many vertices in a tessera
      Error termination via Lnk1e in /usr/pgm/g98/l502.exe.
      Job cpu time:  0 days 20 hours  9 minutes  9.1 seconds.
      File lengths (MBytes):  RWF=   75 Int=    0 D2E=    0 Chk=    2 Scr=    1

First, the SCF procedure converged in 149 cycles. Next, the program was 
begining to perform solvent calculation, but something wrong occured and 
the job stopped. 
Here is my route section.

 ----------------------------------------------------------------------
 #p B3LYP/gen pseudo=read scf( maxcycle=1000) pop=full guess=cards 6d 1
 0f scrf=(PCM,read,solvent=WATER)
 ----------------------------------------------------------------------

My question is as follows:
What 'TESSERA: too many vertices in a tessera' means, and how I can 
overcome this difficulty ?

Thanks in advance.

===============================================================
Yoshinobu Akinaga
Department of Applied Chemistry, Graduate School of Engineering,
University of Tokyo,
Tokyo 113-8656, Japan
tel : 03-3812-2111(7252),  E-mail : [email-masked]
===============================================================