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



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,

This message contains the 3410 kb attachment
[ ff_outputs.tgz ] two ff outputs of scf calculation using D3 and C2 symmetry

[ This message was edited on Thu Jun 22 '17 at 2:50pm by the author ]

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