Re: Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set)


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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.


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if B is 1s22s22p1, what is Li?

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