Posted by Victor Vysotskiy on November 11, 2012 at 23:38:40:
In Reply to: Re: Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set) posted by Evgeniy on November 08, 2012 at 16:09:09:
Hello,
you may try do decrease the threshold for linear dependency. I guess, OVLDelete in 1.d-5
will solve all your problems.
Victor.