Subject: Gaussian's tricks

From: Demetrios Xenides <Demetrios.Xenides=at=uibk.ac.at>
Date: Fri, 02 Jul 2004 17:29:44 +0200

Hi all!!!
Gaussian plays tricks again. The same file in G94 runs without any 
problem but in G98 it reduces the number of the basis used... I am 
trying to run a single point calculation using an uncontracted basis set 
by partridge.

same command line for both
#p rhf/gen scf(conver=10) nosymm field=read

-------------------------------------------- MESSAGE IN 
------------------------------------
---------------------------------------------------G98--------------------------------------------
Two-electron integral symmetry is turned off.
  187 basis functions      196 primitive gaussians
   26 alpha electrons       26 beta electrons
      nuclear repulsion energy       147.4020983233 Hartrees.
Leave Link  301 at Fri Jul  2 09:46:53 2004, MaxMem=    6291456 
cpu:       0.1
(Enter /usr/local/g98/l302.exe)
One-electron integrals computed using PRISM.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 2.00D-04.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 4.00D-04.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 8.00D-04.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 1.60D-03.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 3.20D-03.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 6.40D-03.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 1.28D-02.
Error in orthogonal basis= 1.61D-07 with   187 functions, increasing 
threshold to 2.56D-02.
Error in orthogonal basis= 4.12D-08 with   186 functions, increasing 
threshold to 5.12D-02.
Error in orthogonal basis= 3.10D-09 with   182 functions, increasing 
threshold to 1.02D-01.
NBasis=   187 RedAO= T  NBF=   187
NBsUse=   167 1.02D-01 NBFU=   167

-------------------------------------------- MESSAGE IN 
------------------------------------
---------------------------------------------------G94W------------------------------------------

Two-electron integral symmetry is turned off.
  187 basis functions      187 primitive gaussians
   26 alpha electrons       26 beta electrons
      nuclear repulsion energy       147.4020983233 Hartrees.
Leave Link  301 at Fri Jul 02 10:22:17 2004, MaxMem=    4000000 cpu:1.0
(Enter C:\G94W\l302.exe)
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is  2.425E-04
Leave Link  302 at Fri Jul 02 10:22:17 2004, MaxMem=    4000000 cpu:1.0
(Enter C:\G94W\l303.exe)

any hint?

Cheers
Demetrios