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- W32025139 abstract "In this thesis new wave function based electron correlation methods for the calculation of different magnetic properties of large molecules are presented, namely NMR shielding tensors, magnetizability tensors, and rotational g tensors. These new methods were developed at the level of local second-order Moller-Plesset perturbation theory (LMP2) and employ gauge-including atomic orbitals (GIAOs) to overcome the gauge origin problem. The short-range nature of dynamic electron correlation is exploited by local approximations. Density fitting (DF) with ordinary Gaussians as fitting functions is used to decompose the computationally expensive four-index electron-repulsion integrals. The GIAO-DF-LMP2 program was implemented in the MOLPRO quantum chemistry package.The accuracy of the density fitting approximation and of the local approach was investigated in depth by calculations on small and medium-sized molecules. The error introduced by density fitting turns out to be negligibly small for all properties. The local approximation causes deviations from canonical calculations which are typically much smaller than the method error of MP2 itself, particularly for NMR shielding tensors and rotational g tensors. Carbon-13 NMR chemical shieldings differ in the range of 1 ppm from results of canonical calculations. The performance of the program was demonstrated by calculations on larger molecular systems with up to 100 atoms. The here presented methods open the door to the calculation of magneticproperties for many potentially interesting molecules which were out of reach of wave function based electron correlation methods so far." @default.
- W32025139 created "2016-06-24" @default.
- W32025139 creator A5058571197 @default.
- W32025139 date "2015-01-19" @default.
- W32025139 modified "2023-09-27" @default.
- W32025139 title "Development of Local Correlation Methods for the Calculation of Molecular Magnetic Properties" @default.
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