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#1 2021-10-12 16:27:53
- nikolas
- Member
- Registered: 2021-10-12
- Posts: 6
Gaussian FCHT RR calculation
In order to calculate FCHT Resonance Raman, a matrix of 3*3*N of trans.dip moment derivatives is required as input (N=number of atoms) i.e for each of the 3 components of the trans.dip., 3 derivatives are required with respect to nuclear cart. coords for each atom. Can Multiwfn calculate this arrays between states? If not could it be implemented in a future version?
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