Abstract: A novel method is proposed in which combined energy restraints derived from linear-scaling semiempirical quantum mechanical (QM) calculations and X-ray diffraction data are combined…
Abstract: We present a detailed analysis of the performance of the semiempirical divide and conquer method as compared with standard semiempirical MO calculations. The influence…
Abstract: We present a new energy decomposition scheme, which decomposes interaction energies into electrostatic, polarization, and charge transfer contributions. The method is founded on the…
Abstract: A detailed review of the semiempirical divide-and-conquer (D&C) method is given, including a new approach to subsetting, which involves dual buffer regions. Comparisons are…
Abstract: Details are provided for the implementation of a density matrix divide-and-conquer approximation into the framework of molecular orbital theory on nonperiodic systems. Originally developed…
