Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (15) , 6310-6316
- https://doi.org/10.1021/jp9529127
Abstract
No abstract availableThis publication has 28 references indexed in Scilit:
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992
- Electromagnetic properties of molecules from a uniform procedure for differentiation of molecular wave functions to high orderThe Journal of Physical Chemistry, 1991
- Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculationsJournal of the American Chemical Society, 1990
- Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fieldsPhysical Review B, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- 19F nuclear magnetic shielding scale from gas phase studiesThe Journal of Chemical Physics, 1980
- Effects of the electron interaction on the energy levels of electrons in metalsTransactions of the Faraday Society, 1938
- Note on Exchange Phenomena in the Thomas AtomMathematical Proceedings of the Cambridge Philosophical Society, 1930