Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


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

GrEv
grevgen13@gmail.com

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

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 ]

[ Previous ] [ Next ] [ Index ]           Thu Jun 22 '17 2:50pm
[ Reply ] [ Edit ] [ Delete ]           This message read 487 times