Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions

Structural information from quadrupolar nuclei in solid state NMR

“…The simplest calculations of NMR parameters, using either Hartree-Fock or DFT approaches, are for molecules, often with localized basis sets such as the atomic orbitals. An infinite periodic solid is approximated only as a cluster, with the nucleus of interest at its center (39), and terminated (at a chosen distance) with nuclei such as 1 H. As the cluster size increases, the calculated values approach those expected for an infinite solid, but correspondingly the cost increases. The observation that NMR parameters are essentially local properties, dominated by the bonding in the first few coordination spheres is the justification for such an approach.…”

“…The calculation of NMR parameters may aid in the interpretation of complex spectra but, more generally, provides a means for following the direct dependence of a particular interaction upon a structural parameter, such as a bond length or bond angle, in a detailed manner that may be difficult to achieve experimentally. The quantum-mechanical determination of NMR parameters, involving a detailed description of the electrons and nuclei and the way they respond to the presence of a magnetic field, is a complex, many-body problem that is unable to be solved without some approximations (39). One approach is Hartree-Fock (HF) theory, where each electron is assumed to move independently in the mean field generated by the other electrons.…”

Electronic Effects in Organic Chemistry

“…NMR chemical shifts can be computed for quite large systems due to linear scaling approaches [734][735][736]. Calculations in solids and liquids using periodic boundary conditions were reviewed by Pickard and Mauri [738]. Calculations in solids and liquids using periodic boundary conditions were reviewed by Pickard and Mauri [738].…”

Chemical shift tensors: Theory and application to molecular structural problems

“…Numerous reviews have presented the state of the art in the field over the years and a list of the most recent ones can be found in Refs. [6,8,9,69–78]. …”

“…This package has implemented DFT/GIPAW calculations using the GIPAW method [78,169,170]. This code is available as an open source license [181].…”