Author Topic: t2x breaks symmetry  (Read 177 times)

resofidentity

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t2x breaks symmetry
« on: November 16, 2017, 10:11:24 am »
Hello all,

I just noticed that when one uses t2x on a symmetric input the coordinates very slightly break the symmetry, I suppose there are somewhere some rounding+cutoff problems. In some cases that can be a bot annoying, not that I couldn't write a workaround for myself, but I thought it would be better if the problems could be fixed directly in t2x.

Cheers
 R

uwe

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Re: t2x breaks symmetry
« Reply #1 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 . 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

resofidentity

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Re: t2x breaks symmetry
« Reply #2 on: November 17, 2017, 07:58:46 am »
Well it is by-eye inspection.
 R