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A first-principles theoretical study of the circular dichroism (CD) spectrum of the [[Au.sub.25][(SR).sub.18]] anion cluster was conducted to gain insight into the physicochemical origin of the optical activity measured for the glutathione-protected [[Au.sub.25][(SG).sub.18]] anion cluster. Analysis of the calculated CD spectra showed that the weak CD signal due to the slight distortion of cluster core was enhanced by the dissymmetric location of the ligands forming the Au-S binding modes.