Subject: Re: CCL:Gaussian's tricks

From: Tim Robinson <timr-.at.-alkali.otago.ac.nz>
Date: Mon, 05 Jul 2004 09:33:55 +1200

To turn off the checking for linear dependence in the basis set
iop(3/32=2)

cheers
tim

> Demetrios Xenides wrote:
> 
> > 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