linear dependent basis
H. -J. Werner
werner at theochem.uni-stuttgart.de
Wed Aug 28 07:55:44 BST 2002
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: werner at theochem.uni-stuttgart.de
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