Re: CCL:Gaussian's tricks

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