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Article ID: 302 - Last Modified: May 9, 2011

Is it possible to perform a Jaguar calculation on a molecule containing deuterium? D is not one of the elements listed in the Atom Properties table, and I'm not sure how I'd set an atom to be D in the .in file.

You can change the type of isotope that is used with the isotope keyword in an atomic section in the input file. This will have to be constructed and added manually at the end of the input file. For example, for an atom label H1 you could change the isotopic number with the following section.

&atomic
atom isotope
H1 2
&

This is further described in the Jaguar User Manual sections 8.8.1 and 8.8.2.

Note that changing the isotope only changes the mass-dependent properties, such as the vibrational frequencies and thermochemistry. It does not change the wave function.

Keywords: Jaguar, Deuterium, isotope

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