Contents Table of Contents General introduction CPL: NMR spin-spin couplings .. Introduction .. .. Theoretical and technical aspects .. .. Further technical aspects and current limitations .. .. Bug fix in case more than 1 perturbing atom and DSO or PSO .. Running CPL .. .. Input file for CPL: TAPE21 .. .. Main input switches .. .. NMRCOUPLING subkeys .. Practical Aspects .. .. Minimal input .. .. Restarts .. .. How to avoid the unnecessary computation of many SCF cycles .. .. Computing individual terms in the coupling tensor .. .. Two-bond and more-bond couplings .. .. Principal axis system, the whole coupling tensor .. References EPR g-tensor / NMR chemical shift .. References .. Compatibility and features .. Comparison to related functionality in the ADF package .. Summary of the input options .. Input description .. .. NUCLEI .. .. ATOMS .. .. GHOSTS .. .. CALCVIRTDIA .. .. NOPARA .. .. OUTPUT .. .. MixOccupations / NoMixOccupations .. .. MAGNETIC SUSCEPTIBILITY .. .. EPRGTENSOR .. .. SICOEP .. The spin-other-orbit term in the g-tensor NMR: chemical shift .. Introduction .. Bug fix off-diagonal part shielding tensor .. Input options .. .. OUT .. .. CALC .. .. U1K .. .. NUC .. .. ATOMS .. .. ANALYSIS DISPER: Dispersion Coefficients .. Van der Waals dispersion coefficients References Keywords Index

Keywords -- page with Keywords CLGEPR EPRGTENSOR MAGNSUSCEPTIBILITY NMRCOUPLING [1] NMRCOUPLING [2]

Index -- page with Index A-tensor C6 coefficient C8 coefficient C10 coefficient CPL Diamagnetic orbital term CPL Fermi-Contact term CPL Paramagnetic orbital term CPL Spin-Dipole term dispersion coefficients EPR [1] EPR [2] ESR [1] ESR [2] g-tensor [1] g-tensor [2] GIAO formalism long range dispersion interaction magnetizability NICS NMR chemical shift NMR shielding tensor NMR spin-spin couplings NSSCC nuclear spin-spin coupling constant nuclear-independent chemical shift Q-tensor reduced spin-spin coupling constant SICOEP spin-spin coupling constant van der Waals

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