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Odd results when specifying symmetry ... Log Out | Topics | Search
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Pete Smith
Posted on Tuesday, October 04, 2005 - 1:26 pm:   

When attempting to run Geometry Optimization of B2F4 (diboron tetrafluoride) in GAMESS and setting the symmetry to D2H, the bonds for two of the fluorine atoms cross. In other words, two of the fluorines are in the right spot but the bond is drawn to the opposite boron, not the one it should be bonded to. This throws off all of the numbers. Any thoughts?

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