Standard orientation of coordinates

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1 year 6 months ago #1343 by nuno
Hello,

It seems that even for single points and with symm=off the program re-orients the cartesian coordinates to its chosen axis frame labelling it 'Cartesian coordinates in standard orientation'. 

Is there a way to circumvent this ? I need the same exact xyz coordinates as I specify in the input to perform a charge decomposition analysis. 
 

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  • kallay
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  • Mihaly Kallay
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1 year 6 months ago #1344 by kallay
Replied by kallay on topic Standard orientation of coordinates
In the case of QM/MM calculations, the molecule is not reoriented. So try the following hack:
qmmm=Amber
pointcharges
0

Best regards,
Mihaly Kallay

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1 year 6 months ago #1345 by nuno
Replied by nuno on topic Standard orientation of coordinates
Runs like a charm! Thank you.

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