potential energy of interaction using DFT !!

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Gets Around
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ok. thanks for the help.
Keeping your point in mind, in some cases of calculation with other monomers (looks exactly like this, only coordinate differs), the energy is getting highly deviated.
So, when I was going through the convergence steps I got some errors showing
Singularity in Pulay matrix. Error and Fock matrices removed.
Although the convergence did not failed in total.
So, any idea what this error/warning message means and should I consider those energies as valid ones ?
Edited On 6:34:51 AM PST - Thu, Mar 5th 2015 by Neo


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