| Abstract
| - We present an extensive investigation of the dependence of the scattering intensity difference of right andleft circularly polarized light observed in vibrational Raman optical activity (VROA) on the choice of basisset and exchange-correlation functional. These dependencies are investigated for five molecules for whichaccurate experimental data are available: (S)-methyloxirane, (R)-epichlorhydrin, (S)-glycidol, (M)-spiro[2,2]pentane-1,4-diene, and (M)-σ-[4]-helicene. Calculations are presented using the SVWN exchange-correlationfunctional (LDA), the BLYP exchange-correlation functional, and the B3LYP hybrid functional, using sixdifferent basis sets: the cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, aug-cc-pVTZ, Sadlej's polarized basis set, anda minimal VROA basis set recently proposed by Zuber and Hug. It is demonstrated that results from puregradient-corrected and hybrid functionals are comparable and that the aug-cc-pVDZ and aug-cc-pVTZ basissets yield similar results. Furthermore, the combination of the small basis set by Zuber and Hug with anaccurate force field represents the best compromise between computational accuracy and computationalefficiency.
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