$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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Edited by Shiro KOSEKI on Fri Nov 5 14:55:12 2021.