TURBOMOLE Users Forum
TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: vspata0 on November 21, 2013, 08:29:50 PM
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I have found in an output a negative oscillator strength. Does this mean the calculation is incorrect? or is there an explanation for this.
This is for the S10 state: The method and basis are cc2/def2-SV(P) over 10 states
oscillator strength (length gauge) : -0.00809933
oscillator strength (velocity gauge) : 0.02332824
oscillator strength (mixed gauge) : 0.00981382
Vince