The Tamm–Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree–Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In additi
The chain-of-spheres method (COS) for approximating two-electron integrals is applied to Hartree–Fock and density functional theory calculations of nuclear magnetic resonance chemical shielding tensor
This work shows that the combination of first-principles calculations and 51V NMR experiments is a powerful tool to elucidate the location of surface hydroxyl groups and to precisely describe the hydr
