manual   quickstart   instguide   update   basis

Next: Raman scattering activities Up: New features of MOLPRO2015.1 Previous: Localized normal coordinates   PDF

Calculation of arbitrary vibrational states: VIBSTATE

In the old Molpro release the calculation of vibrational states was limited to fundamentals, first vibrational overtones and simple combination bands. The new VIBSTATE program allows to specify arbitrary vibrational states, but the user must take care, that the parameters in the SURF program and the vibrational correlation programs are adjusted accordingly. 2017-09-24