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Fragment energy approach to Hartree–Fock calculations of macromolecules

✍ Scribed by Li, Shuhua; Li, Wei


Book ID
120505745
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
809 KB
Volume
104
Category
Article
ISSN
0260-1826

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## Abstract When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a need to calculate the Hartree‐Fock (HF) energy of the crystal at the basis‐set limit. We describe a strategy for achieving this, which exploits the fact that the HF energy of crystals can no