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General Questions and Answers / How to initial decide the molecule position in a two probe device
« on: March 11, 2014, 03:46 »
The left and right electrode had been completed and the distance between the two electrode was set. Then the molecule was put in the center of the device by using "center" option in the "Coordinate Tools".
But I was not sure whether the center was the perfect position for the molecule. And It would cost much time by using the "Optimize Geometry" in "Script Generator" to optimize the position of the molecule.
Another problem was the it would change the molecule structure during optimization.
I didn`t know how to deal with that.
But I was not sure whether the center was the perfect position for the molecule. And It would cost much time by using the "Optimize Geometry" in "Script Generator" to optimize the position of the molecule.
Another problem was the it would change the molecule structure during optimization.
I didn`t know how to deal with that.