Université de Fribourg

Efficient calculation of ROA tensors with analytical gradients and fragmentation

Thorvaldsen, Andreas J. ; Gao, Bin ; Ruud, Kenneth ; Fedorovsky, Maxim ; Zuber, Gérard ; Hug, Werner

In: Chirality, 2012, vol. 24, no. 12, p. 1018–1030

We present the results of calculations of Raman optical activity spectra of sizable systems from optical tensors of the fragments, the tensors calculated by an analytic approach at the time-dependent Hartree–Fock level of theory. The analytic approach permits large basis sets which, together with the limited geometrical extent of the fragments, obviates the need for the use of London-type...