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Re: LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry

Alex Granovsky


we are investigating this problem.

Kind regards,
Alex Granovsky

On Thu Jun 22 '17 2:50pm, GrEv wrote

>I encountered a large difference between virtually the same SCF calculations that
>differ in symmetry "used" in the calculations, namely D3 and C2. For the case of D3
>symmetry E_scf is -899.1850525784 and for C2 E_scf is -899.2179077371 (difference is
>0.03 Hartree!!!). As can be easily guessed the correct energy is in the case of C2
>symmetry (checked with Gaussian and Turbomole). I wonder what went wrong in the
>case of D3? The outputs of both calculations are attached.

>Best regards,

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