$MASS

$MASS group (relevant for RUNTYP=HESSIAN, IRC, or DRC)

This group permits isotopic substitution during the computation of mass weighted Cartesian coordinates. Of course, the masses affect the frequencies and normal modes of vibration.

AMASS
= An array giving the atomic masses, in amu. The default is to use the mass of the most abundant isotope. Masses through element 104 are stored.

example - $MASS AMASS(3)=2.0140 $END
will make the third atom in the molecule a deuterium.


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