Germanium-vacancy (GeV) centers are now studied extensively due to perspectives of their applications in quantum information processing, nanometrology and nanoscale magnetic resonance imaging. One of the important requirements for these applications is a detailed understanding of the hyperfine interactions in such systems. Quantum chemistry simulation of the negatively charged GeV− color center in diamond is the primary goal of this paper in which we present preliminary results of computer simulation of the bulk H-terminated cluster C6969[GeV−]H8484, as well as of the surface cluster C6464[GeV−]H6868_(100)_H1111 having one dangling bond at (1 0 0) surface using the DFT/PW91/RI/def2-SVP level of theory
