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| 12:21:36 PM PST - Fri, Feb 10th 2012 |
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switch to spherical basis set because of linear dependence
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P99,
I strongly recommend you to switch from cartesian to spherical basis in your input,
since you have a few linear dependencies causing numerical problem.
Once you switch to spherical, the dependencies are gone, and the convergence is much smoother.
In other words, the basis set input lines should be
basis spherical
* library aug-cc-pvdz
end
Cheers, Edo
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