Calculation of magnetic response properties using a continuous set of gauge transformations

Abstract A new method is described for the calculation of the magnetic susceptibility and nuclear magnetic shielding tensors using a separate gauge origin for each point in space to calculate the magnetically induced current. The method yields accurate three-dimensional induced molecular current distributions and correspondingly accurate values for the magnetic response properties. The method is easily implemented within existing coupled-perturbed Hartree—Fock programs.

[1]  A. Jameson,et al.  Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C , 1987 .

[2]  Michael J. Frisch,et al.  Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .

[3]  Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. 3. Application to hydrocarbons and other organic molecules , 1983 .

[4]  Timothy Clark,et al.  Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F , 1983 .

[5]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[6]  M. Malagoli,et al.  Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the hartree-fock limit for magnetic susceptibilities and , 1991 .

[7]  R. Ditchfield,et al.  Self-consistent perturbation theory of diamagnetism , 1974 .

[8]  W. Lipscomb,et al.  Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule , 1963 .

[9]  Werner Kutzelnigg,et al.  Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities , 1982 .

[10]  Peter Pulay,et al.  Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .

[11]  J. A. Gomes.  Topological elements of the magnetically induced orbital current densities , 1983 .

[12]  Aage E. Hansen,et al.  Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors , 1985 .

[13]  C. Jameson,et al.  Molecular electronic property density functions: The nuclear magnetic shielding density , 1980 .

[14]  Todd A. Keith,et al.  Calculation of magnetic response properties using atoms in molecules , 1992 .

[15]  J. Pople,et al.  Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .