[molpro-user] linear dependence in basis

John S. Sears gtg390f at mail.gatech.edu
Tue Sep 21 16:59:27 BST 2004


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





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