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 [EMAIL PROTECTED] 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: [EMAIL PROTECTED]
