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• W1982826462 abstract "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." @default.
• W1982826462 created "2016-06-24" @default.
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• W1982826462 creator A5014886144 @default.
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• W1982826462 date "2006-04-18" @default.
• W1982826462 modified "2023-09-26" @default.
• W1982826462 title "A fragment energy assembler method for Hartree-Fock calculations of large molecules" @default.
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• W1982826462 doi "https://doi.org/10.1063/1.2186997" @default.
• W1982826462 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16674213" @default.
• W1982826462 hasPublicationYear "2006" @default.
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