Quantum chemical calculations of PCBM (part 2): geometry optimization in ground state with Hirshfeld charges in vacuum and acetonitrile for PCBM.
All quantum chemical calculations were performed using the Gaussian 16 software package. Initial molecular structures were built using the Avogadro molecular editor [2]. The calculation results are provided as output (.log) files.
Calculation details: Ground-state geometry optimizations were carried out at the DFT/ωB97-XD/6-311G(d,p) level of theory.
Acknowledgments: Center for collective use of equipment of the SCIT supercomputer complex of the National Academy of Sciences of Ukraine on the basis of the V.M. Glushkov Institute of Cybernetics (National Academy of Sciences of Ukraine).