A fragment energy assembler method for Hartree-Fock calculations of large molecules.
We present a fragment energy assembler approach for approximate Hartree-Fock (HF) calculations of macromolecules. In this method, a macromolecule is divided into small fragments with appropriate size, and then each fragment is capped by its neighboring fragments to form a subsystem. The total energy of the target system is evaluated as the sum of the fragment energies of all fragments, which are available from conventional HF calculations on all subsystems. By applying the method to a broad range of molecules, we demonstrate that the present approach could yield satisfactory HF energies for all studied systems.
Li
Wei
W
Department of Chemistry, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing 210093, People's Republic of China.
Fang
Tao
T
Li
Shuhua
S