53.3.1 Definition of atomic masses

MASS,options

Once the PESTRANS program will be used for the calculation of isotopologues, the atomic masses of the individual atoms can be specified by this directive. Note, the use of the MASS directive here differs from that in the electronic structure code as it requests the running number of the atoms in the geometry definition.

MASS,n,value
The $n$th atom is supposed to have the mass value.



molpro@molpro.net 2018-12-16