[molpro-user] linear dependence in basis

[Kirk Peterson]

John,

you've got so many very small eigenvalues of the overlap matrix that 
I've
got to think either something is wrong with the basis set as you have it
inputted or your initial geometry is incorrect somehow (placing you on
some extremely repulsive part of the potential perhaps).

As it stands Molpro can not recover from this much linear dependency.

-Kirk

--------------------------------------------
Kirk A. Peterson
Professor of Chemistry and Materials Science
Washington State University
Pullman, WA 99164-4630

Office: (509) 335-7867
Fax:    (509) 335-8867
kipeters at wsu.edu
http://tyr0.chem.wsu.edu/~kipeters/
------------------------------------------------------------------------

On Sep 21, 2004, at 8:59 AM, John S. Sears wrote:

> I am running a cp corrected geometry optimization, which works fine 
> with a
> cc-pvdz basis.  however, when I use an aug-cc-pvdz basis linear
> dependencies arise in the basis.  What is the best way to get molpro to
> work around this?  Although I don't think it will be of much help, 
> below
> is the end of the molpro output.
> Thanks in advance for any help
> John
>
> Eigenvalues of metric
>
>          1 0.263E-09 0.295E-09 0.442E-08 0.454E-08 0.143E-07 0.200E-07
> 0.232E-07 0.270E-07
>
>  ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
>
> John Steven Sears
> Center for Computational Molecular Science and Technology
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta, GA 30332-0400
> Office: Boggs 3-19
> Phone: 404-385-1310
> Email: john.sears at chemistry.gatech.edu
>
>
>