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

gran@classic.chem.msu.su

Hello,we are investigating this problem.

Kind regards,

Alex Granovsky

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

------------------------------------

>Hello,

>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.

>Thanks!

>Best regards,

>Evgeniy

>

Thu Jul 6 '17 0:07am

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