Modern density-functional methods for the calculation of electronic g-tensors have been implementedwithin the framework of the deMon code. All relevant perturbation operators are included. Particular emphasishas been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electronlevel, the computationally inexpensive atomic mean-field approximatio...

Semi-empirical PM3 calculations are made for the electronic absorption spectra of colored forms nonmethylated anthocyanidins (aurantinidin, pelargonidin, cyanidin, and delphinidin). The position band peak is shown to depend on orientation hydroxyl groups in aglycone structure. observed tendency toward a bathochromic shift after ОН added ring generally corresponds experimental data. results unch...