APW+lo method Bader charge Chemistry Colle-Salvetti Coulomb systems Cu2OBr2 Cu2OCl2 Cu2OI2 DFT DFT codes Frenkel states He atomic basis sets He2 potential well LAPW method Lagrange mesh method Lie-Clementi MC-PDFT NMR Néel temperature OLEDs Physical chemistry Research & information: general TD-DFT TDDFT UV-visible spectra Yukawa potential adiabatic states adsorption energy all-electron DFT anatase TiO2(101) surface