Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

• Published in: Journal of Computational Chemistry
• Main Authors: Garcia-Ratés, M., Neese, F.
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2019
• Subjects: Hartree; Orca
• Online Access: http://hdl.handle.net/21.11116/0000-0004-4EDC-E

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‐...