Author Topic: basis set used to calculate the current throught two probe system  (Read 2824 times)

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Offline A.G

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hello every one
I would like to ask what is the best basis set I can use to calculate the current passes through diblock molecular diode between two gold electrode.
is there is any rule to select the basis set  ???.
thanks....................

Offline Anders Blom

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Yes and no. A larger basis set is (almost) always better, but that also gives a (potentially much) longer computation time, so the real question is how to balance accuracy and efficiency. And for that, there is no generic answer, except to say that a basis set that accurately reproduces the band structure of gold and the molecular spectrum of the molecule is a good choice.

Offline A.G

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Re: basis set used to calculate the current throught two probe system
« Reply #2 on: December 11, 2014, 00:27 »
Anders Blom
 thank you very much for reply   :-*:-*