A fragment energy assembler method for Hartree-Fock calculations of large molecules.

摘要: We present a fragment energy assembler approach for approximate Hartree-Fock (HF) calculations of macromolecules. In this method, macromolecule is divided into small fragments with appropriate size, and then each capped by its neighboring to form subsystem. The total the target system evaluated as sum energies all fragments, which are available from conventional HF on subsystems. By applying method broad range molecules, we demonstrate that could yield satisfactory studied systems.