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54.3.1 Definition of vibrational states

VSTATE,options

This directive specifies the occupation number vector of the vibrational state to be calculated.

MODE(n)=m
The $n$th mode of the moecule is supposed to have the quantum number m. If several modes are excited, the option can be repeated accordingly, e.g. VSTATE,MODE(1)=3,MODE(3)=2,MODE(6)=2. All other modes are not excited and thus have the quantum number 0.



molpro@molpro.net 2017-12-11