Dalton format

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Isotope D
Good day!

Can you help me to define basis set for atom of deuterium( D) ?
My system is HD.


Forum Regular
Hi Katya,

The basis sets are 1-electron basis sets to describe the electrons of the various elements. Why would a Deuterium basis set be different from a Hydrogen basis set? The number of electrons and the nuclear charge are all the same.


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