Orientation of the molecule

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Posted by Evgeniy on October 02, 2014 at 12:22:12:


I have a question regarding orientation of the molecule (geometry is given in XYZ) to be used in the calculation. I guess Molcas does reorientation of the molecule to make the origin to be in the center of mass, in case if it is not like that for the initial input geometry. However in the output it prints out the same orientation as for the initial input geometry (for which the origin doesn't lie in the center of mass). I wonder if there is an option to print out the geometry in the orientation to be used in the calculation, i.e. with the origin in the center of mass.

Best regards,

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if B is 1s22s22p1, what is Li?



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