Subject: Re: CCL:Gaussian's tricks

From: Kadir Diri <kadir(at)visual1.chem.pitt.edu>
Date: Sat, 03 Jul 2004 05:43:35 -0400

Hi! Looks like you have linear dependency problems in your basis set. 
You have to improve it. Maybe G94 was not checking for that, or had 
different tolerence compared to G98.
kadir

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
>
>
>
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