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Originally posted by janecool at 2010-12-27 14:26:20:
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Originally posted by guohui_Hao at 2010-12-27 15:40:15:


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guohui_Hao

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Originally posted by janecool at 2010-12-27 16:04:36:

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forces on each atom in Hartree per Bohr
After the Cartesian forces appears the dipole moment in atomic units at the  displaced geometry.
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Originally posted by guohui_Hao at 2010-12-27 16:19:54:


forces on each atom in Hartree per Bohr
After the Cartesian forces appears the dipole moment in atomic units at the  displaced geometry.

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guohui_Hao

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Originally posted by janecool at 2010-12-27 16:43:01:

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