Atomic Mass Keyword in the Jaguar Input File

The keyword massav determines the atomic masses used for any atoms whose masses or isotopes are not specifically set in the atomic section (see The atomic Section of the Jaguar Input File). The masses used are from ref. [204].

Table 1. Keyword to describe the atomic masses used
Keyword	Value	Description
massav	0	Use masses of most abundant isotopes as atomic masses
	1	Use average isotopic masses as atomic masses, where averages are weighted according to natural abundance of isotopes