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##### Miscellaneous / Re: t2x breaks symmetry

« Last post by**uwe**on

*November 16, 2017, 03:54:31 pm*»

Hi,

t2x does nothing but to multiply the coordinates with the Bohr radius to convert them from atomic units to Å. So 'symmetry breaking' can only happen in the very last digit due to rounding errors.

Turbomole itself should and will not complain about such tiny deviations - I wonder which program told you that the symmetry is broken??

Regards,

Uwe

t2x does nothing but to multiply the coordinates with the Bohr radius to convert them from atomic units to Å. So 'symmetry breaking' can only happen in the very last digit due to rounding errors.

Turbomole itself should and will not complain about such tiny deviations - I wonder which program told you that the symmetry is broken??

Regards,

Uwe