Heavier than Xe

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Heavier than Xe

Postby ChrisW » 27 Mar 2012, 17:42

Anyone know how I might be able to use CE on complexes post Xe. The website suggests

"If you want to generate surfaces or map surface properties which require a wavefunction on structures containing trans-Xe elements the Clementi-Roetti basis-set is insufficient and you must use the Thakkar basis-set. You can choose the Thakkar in Preferences→Expert Settings→Internal Basis-set."

but I don't seems to be able to do this in the version that I have.

Any other suggestions, other than just changing the metal to a lighter element (I can do this), would be appreciated!

Cheers
Chris
ChrisW
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