Hello, I am doing calculations with very large basis set that is nearly linearly dependent and I am getting the error message "ERROR: BASIS LINEARLY DEPENDENT OR WRONG S" too, which is only understandible. However I am getting the message when the smallest eigenvalue of S matrix is smaller than 1d-4 rather than 1d-8. Is there any way to change this value from 1d-4 to 1d-8 so I can proceed with calculation? I understand that very small eigenvalues of S matrix may cause numerical problems in the course of calculation, but from the calculations I have run with the same basis set using Gaussian I believe it is safe to proceed. I would appreciate any comments.
Elena Jakubikova Department of Chemistry Colorado State University > ------------------------------------------------------------------------ > [Date Prev] [Date Next] [Index][Response] > > linear dependent basis > > ------------------------------------------------------------------------ > > * To: molpro-user <[EMAIL PROTECTED]> > * Subject: linear dependent basis > * From: "H. -J. Werner" <[EMAIL PROTECTED]> > * Date: Wed, 28 Aug 2002 08:55:44 +0200 > * Sender: [EMAIL PROTECTED] > * User-agent: Mutt/1.3.16i > > ------------------------------------------------------------------------ > > Dear Molpro users, > there was recently some discussion about the error > message " ERROR: BASIS LINEARLY DEPENDENT OR WRONG S" > I looked at one of the problems and found that this > was simply an input error (bond distances almost > zero). If you get this message, you should first > check your geometry, in particular the printed > bond distances!! The error message comes when the > smallest eigenvalue of the AO overlap matrix is > smaller than 1.d-8, and this indicates that > something is really wrong. > Joachim Werner > > -- > Prof. Hans-Joachim Werner > Institute for Theoretical Chemistry > University of Stuttgart > Pfaffenwaldring 55 > D-70569 Stuttgart, Germany > Tel.: (0049) 711 / 685 4400 > Fax.: (0049) 711 / 685 4442 > e-mail: [EMAIL PROTECTED] > > ------------------------------------------------------------------------ > ------------------------------------------------------------------------ > To add an item, send mail to [EMAIL PROTECTED] > > ------------------------------------------------------------------------
