The error message that you see is certainly driven by the lowest
eigenvalue of the basis overlap being less than 1.0d-8, and you will
find the print of the eigenvalues so tested immediately above the
error message. If this isn't the case, I guess further progress can
come only if you give your input file so that somebody can try to
reproduce it. In principle the 10^{-8} threshold could be made
adjustable, but I wonder if there is any case with a more singular
metric than this for which one could really solve the SCF equations in
64-bit arithmetic.At Tue, 24 Sep 2002 15:46:12 -0600, Elena Jakubikova wrote: > > 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] > > > > ------------------------------------------------------------------------ -- Prof. Peter J. Knowles Email [EMAIL PROTECTED] Phone +44-121-414-7472 Fax +44-121-414-7471 School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK WWW http://www.tc.bham.ac.uk/~peterk/
