$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. ========================================================== ==========================================================
generated on 7/7/2017