Subject: HELP--PROBLEM WITH CBS CALC

From: "E. Lewars" <[email-masked]>
Date: Fri, 26 Jun 1998 15:42:37 -0400 (EDT)

Friday 1998 June 26

Hello,

In trying to do several CBS-4 calculations with G94W I have found that the job
fails at job step number 4 with the message

 (tail end of output):
                     :
                     :
                     :
 Complete Basis Set (CBS) Extrapolation:
 M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981)
 G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991)
 G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991)
 J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994)
 
 LocMO: Using population method
 Warning from LocMO, DDelta(  3,  1)=  .20896892E-07
 LocMO: Using population method
 Eaa2: Convergence Problem in SVD  <----
 Pair    1    7    1 Ierr    2
 Error termination via Lnk1e in C:\G94W\l803.exe.
 Job cpu time:  0 days  2 hours  9 minutes 23.0 seconds. File lengths (MBytes):  RWF= 1082 Int=    0 D2E=    0 Chk=    2 Scr=    1
-----

  The message says there was a convergence problem in the singular value
decomposition (SVD).  This happens with, for example, aniline (C6H5-NH2).
This is a perfectly normal molecule and one should be able to do a CBS-4
job on it (the CBS-4 on C6H5-NH3+ worked fine).

  Could someone please suggest a way to overcome this problem?

     Thanks
             E. Lewars
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