Subject: CCL : question about "Inaccurate quadrature in CalDSu"

From: khunter)at(mta.ca
Date: Wed, 24 Nov 2004 08:49:43 -0400

I was attempting to run a single point calulation using MP2/aug-cc-pvtz. When 
I first tried counterpoise=2 for these calulations, there were problems with 
disk space, so I separated the BSSE calculation into the 5 parts. The first 
part, with just the single point on the entire system, worked for all of the 
complexes, but when used the same procedure with the Bq and added in the basis 
set (MP2/gen and then at the end of the com file I placed the basis set from 
the .log file from the first part), there seems to be the error that is stated 
below... 

" 
Leave Link  303 at Tue Nov 23 14:11:29 2004, MaxMem=  196608000 cpu:       1.3 
 (Enter /programs/g03/Rev_c02/g03/l401.exe) 
 Harris functional with IExCor=  205 diagonalized for initial guess. 
 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn=         5 
AccDes= 0.00D+00 
 HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=         5 IDoV=1 
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 
 Warning:  off-atom basis functions, so minimal bfn integration tests in XC 
quadrature. 
 Spurious integrated density or basis function: 
 NE=   70 NElCor=    0 El error=1.21D-05 rel=1.73D-07 Tolerance=1.00D-03 
 Shell     1     absolute error=9.55D-01              Tolerance=no limit 
 Shell    52       signed error=8.35D-01              Tolerance=1.00D-01 
 Inaccurate quadrature in CalDSu. 
 Error termination via Lnk1e in /programs/g03/Rev_c02/g03/l401.exe at Tue Nov 
23 
14:15:06 2004. 
 Job cpu time:  0 days  0 hours  3 minutes 53.9 seconds. 
 File lengths (MBytes):  RWF=     54 Int=      0 D2E=      0 Chk=      1 Scr= 
   1 
" 

Any assistance would be greatly appreaciated.

Ken Hunter
Mount Allison University