Dalton format

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Edited On 7:54:36 AM PST - Fri, Jan 4th 2013 by Tkjaer

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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.

Sincerely,
Ekaterina.

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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.

Huub


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