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** Calculated molecular properties **

** Molecular properties calculating **

** Molecular properties linear response **

** Property calculations/calculators **

** Response functions calculation of molecular properties **

At the moment of writing very few implementations of the theory of molecular properties at the 4-component relativistic molecular level, beyond expectation values at the closed-shell Hartree-Fock level, have been reported. The first implementation of the linear response function at the RPA level in a molecular code appears to be to MO-based module reported by Visscher et al. [97]. Quiney and co-workers [98] have reported the calculation of second-order properties at the uncoupled Hartree-Fock level (see section 5.3 for terminology). Saue and Jensen [99] have reported an AO-driven implementation of the linear response function at the RPA level and this work has been extended to quadratic response functions by Norman and Jensen [100]. Linear response functions at the DFT/LDA-level have been reported by Saue and Helgaker [101]. In this section we will review the calculation of linear and quadratic response functions at the closed-shell 4-component relativistic Hartree-Fock level. We will follow the approach of Saue and Jensen [99] where the reader is referred for further details. [Pg.379]

** Calculated molecular properties **

** Molecular properties calculating **

** Molecular properties linear response **

** Property calculations/calculators **

** Response functions calculation of molecular properties **

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