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Calculation of vibrational frequencies for solvated systems is essential to study reactions in complex environments. In this paper, we report the implementation of the analytical self‐consistent field Hessian at the Hartree–Fock and density functional theory levels in the framework of the conductor‐like polarizable continuum model (C‐PCM) into the ORCA quantum chemistry suite. The calculated vibrational...
In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known ‘density fitting’ approximation is used. The exchange part is formed by...
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